User talk:Wostr

Archived discussions

Archive 1 (25.03.2013 – 20.02.2018)

Archive 2 (11.03.2018 – 18.12.2023)

Archive 3 (after 18.12.2023)

Hi Wostr. Thank you for fixing the above mentioned item and the related isomers. I was confused about the fact that two of them had the same CAS-number and agreed upon merging, sorry for the mess we made. Now it has become clear, I will re-check the linked databases. Tinux (talk) 14:04, 25 March 2024 (UTC)[reply]

@Tinux: Hi, the best option to distinguish different structures is to check InChI/InChIKey, CAS numbers are often imported from external databases and may be incorrect. In these items, CAS number in one of these items should be deprecated, but I don't have access to CAS Registry, so I can't tell for which structures it should be deprecated. Wostr (talk) 17:11, 25 March 2024 (UTC)[reply]

Could you pls doublecheck if the Chemspider ID is right wich I have add... Tahnk you Calle Cool (talk) 09:06, 5 August 2024 (UTC)[reply]

@Calle Cool: it seems that CSID:7869432 belongs to Q27295567 (both stereocenter and double bond configuration are defined → S and E respectively), so I've changed this ID in Q81976205 to CSID:57523144 (here the double bond configuration remains undefined). Thanks, Wostr (talk) 09:12, 5 August 2024 (UTC)[reply]

Thank you for you update --Calle Cool (talk) 12:29, 5 August 2024 (UTC)[reply]

Could you pls also have a Look to Q129063631? - thank you --Calle Cool (talk) 07:52, 14 August 2024 (UTC)[reply]

@Calle Cool: based on the CAS entry I've added InChI/InChIKey and other statements. However, the same InChI/InChIKey has 14343-71-6 and for this reason [1] and [2] exist. I suspect that 71662-11-8 was meant to describe a mixture of stereoisomers with different amount of tartrate and 14343-71-6 was meant specifically for 1:1 ratio, but I don't have enough info to properly split this item into two separate items (one for a mixture and one for 1:1 ratio). Wostr (talk) 18:54, 16 August 2024 (UTC)[reply]

@Benff: Perhaps you Could somthing said to this?--Calle Cool (talk) 21:45, 16 August 2024 (UTC)[reply]

The German name Furaltadonhemi[(R,R)-tartrat] originates from the drug catalogue maintained by the German Federal Institute for Drugs and Medical Devices. There the molar ratio is given as 2:1 (in other words 1:0.5). Common Chemistry gives it as 1:x. --Benff (talk) 14:55, 17 August 2024 (UTC)[reply]

I can't find any record of 2:1 ratio in PubChem/ChemSpider or other similar databases... Wostr (talk) 21:04, 17 August 2024 (UTC)[reply]

Could you this also check? Perhaps you find more... --Calle Cool (talk) 12:29, 5 August 2024 (UTC)[reply]

@Calle Cool: not much, but I have to check to what extent it overlaps with nitrocellulose (Q143874). Wostr (talk) 12:38, 5 August 2024 (UTC)[reply]

Thank you very much. And one last request for today - could you take a look at Q128589505?--Calle Cool (talk) 12:58, 5 August 2024 (UTC)[reply]

@Calle Cool: I've found other items about these two types of nitrocellulose and they are now merged. I don't thnik that there are many database entries about specific cellulose nitrates (nitrocellulose is usually described collectively, including smokeless powder based on it; also Polish chemist Urbanski wrote a chapter on it in Chemistry and Technology of Explosives [3], but the information from there is best suited for Wikipedia, not WD). However, I'll try to find if I have any other data about specific types of nitrocellulose in my pdfs (but the speed of pdf search takes several hours on my computer) and in the coming days I'll try to sort out nitrocellulose (Q143874) and collodion (Q898735) as well. Wostr (talk) 13:49, 5 August 2024 (UTC)[reply]

Yes, the whole thing is an exciting topic. I'm also asking me if cellulose dinitrate (Q4161930) and Q1779465 can be combined. According to the German article, these are also synonyms... But I wanted to ask the de-Chemie editorial team about this because the German articles are not exactly precise on this...--Calle Cool (talk) 14:11, 5 August 2024 (UTC)[reply]

@Calle Cool: I don't speak German, so I can't really say for sure, but cellulose dinitrate (Q4161930) is not a type of polymer with an exact atomic composition (its nitrogen content vary) and the nitrogen content described in de:Kollodiumwolle suggests that these two concept may be synonymous. Wostr (talk) 14:19, 5 August 2024 (UTC)[reply]

PS I've found pl.wiki article about the same I think. I'm inclined to actually merge these two items, but to be sure it might be helpful to ask the Redaktion Chemie in de.wiki. Wostr (talk) 14:22, 5 August 2024 (UTC)[reply]

Done --Calle Cool (talk) 14:24, 5 August 2024 (UTC)[reply]

In object ethylene-vinyl acetate (Q144917) we have now two Echa ID. In bos ECHA-ID You can find the CAS-Number 24937-78-8. But I think ID 100.133.085 is for Ethenyl acetate--ethene (1/1) (Q82878860) and ECHA have the wrong CAS-Number at his side... What do you think!? Calle Cool (talk) 07:51, 6 August 2024 (UTC)[reply]

Hmmm but for CAS 104912-80-3 Echa have ID 100.167.368... So it is perhaps right that ethylene-vinyl acetate (Q144917) have two ECHA-ID`S--Calle Cool (talk) 07:53, 6 August 2024 (UTC)[reply]

@Calle Cool: Q82878860 is not a valid entry and it should be cleaned up to match the CAS entry (it is some sort of EVA oxidized copolymer, but I'd need to check it more thoroughly and I'll try to clean this item up in the coming days). Regarding Q144917, I suppose that there are some differences between the two ECHA entries, but it's not the first time I see such a situation. As long as there are no more detailed information in the ECHA entries about the differences, these two ECHA IDs would probably need to remain in the same item. Wostr (talk) 17:47, 6 August 2024 (UTC)[reply]

Could it be that the CAS-Nr. have to change to 77350-58-4? SciFinder don´t find the Number 201058-08-4 -> So perhaps it was deleted... Have you sources to verryfy this? Calle Cool (talk) 10:59, 7 August 2024 (UTC)[reply]

Names for 77350-58-4 in Scifinder is

• Benzenemethanol, 4-[(4-methylphenyl)methoxy]
• 4-[(4-Methylphenyl)methoxy]benzenemethanol (ACI)
• 4-(4-Methylbenzyloxy)benzyl alcohol
• [4-[(4-Methylphenyl)methoxy]phenyl]methanol

--Calle Cool (talk) 13:05, 7 August 2024 (UTC)[reply]

AFAIK deprecated CAS numbers should also be present in the CAS Registry and 201058-08-4 seems to be a formally valid number, however, I have not had access to this service for many years now. There is no better source for CAS numbers than CAS services like SciFinder, so I'd consider this result (77350-58-4) as correct, however, due to the presence of the first CAS number in various sources, I would not remove it, but change the rank to deprecated, with a proper qualifier – something like that Q82919099#P231. There is also a possibility that 201058-08-4 refers to some polymeric form, prepolymer, resin etc.? But without any info about this CAS number from CAS Registry it is impossible to say for sure. Wostr (talk) 15:06, 7 August 2024 (UTC)[reply]

201058-08-4 is not in the CAS-Register (Clarified in a german discussion: de:Benutzer_Diskussion:Rjh#(4-((4-Methylbenzyl)oxy)phenyl)methanol)--Calle Cool (talk) 06:46, 8 August 2024 (UTC)[reply]

I think I understand this discussion and it seems that the present solution in WD (with 201058-08-4 deprecated and 77350-58-4 with a normal rank and SciFinder as a source) is optimal given the limited information we have. Perhaps someone in the future will have sources explaining where this CAS number comes from and why some sources provide it but CAS does not. Wostr (talk) 20:47, 8 August 2024 (UTC)[reply]

(RS)-furaltadone (Q27144914)(RS)-furaltadone hydrochloride (Q27256693)(RS)-furaltadone (R,R)-tartrate (Q27268387)(S)-duloxetine (Q411932)(S)-(−)-carbidopa (Q71133637)(S)-(−)-carbidopa monohydrate (Q414225); see talk pages there.
If stereo descriptors are obligatory for any systematic reasons, this is absolutely not a problem, as they could be prefixed to the corresponding systematic chemical names, as it is appropriate and correct and scientific practice. However, in connection with an international non-proprietary name (INN), as designated by WHO and in most cases defined as a specific geometric molecular arrangement, such descriptors – because not being part of the designated INN – are mostly not acceptable in a label. It is acceptable to list them in the aliases. You wrote “Other databases uses them as well”. However, for a pharmaceutical substance assigned an INN by WHO stereo descriptors usually do not appear in the labels in databases. Databases use INNs in combination with descriptors mainly if the respective substance has a different stereochemical structure than the WHO assigned substance and needs to be disambiguated from it − and not the other way around. So, to stick with your example, DL-carbidopa [4], however, not (S)-(−)-carbidopa [5]. (S)-(−)- is not a part of the designated name WHO has assigned to this entity. It is even misleading as it suggests there is a difference to ‘carbidopa’, especially since ‘carbidopa’ isn’t even mentioned at all in the wd item now. You also wrote “Since labels and aliases are not meant to be reused by other project” which is not tenable since other (external) databases of course do reference Wikipedia and consequently also the automatically connected WD items. You wrote “it’s not really a problem that a name is more detailed than needed” which is not true: such name is not “more detailed” but simply neither officially assigned nor commonly established. It violates Help:Label with regards to ‘reflect common usage’ and ‘disambiguation information’). I don’t think that your changes and reverts is a consensual approach. Kind regards --Benff (talk) 19:43, 18 August 2024 (UTC)[reply]

Hi - Which Chemspider ID is the right one? At 23621421 is the Formular right but 23349338 look the molar mas more right... Calle Cool (talk) 19:13, 20 August 2024 (UTC)[reply]

@Calle Cool: I'd say that 452389. Both 23621421 and 23349338 have incorrect formula among other things – however, these two records were created for tetraphosphorus heptasulfide just as 452389, but some chemical databases have some duplicated records with incorrect data – for various reasons, I once tried to report some errors to them, but they answered that such records are valid from their point of view and serve some purpose. Wostr (talk) 19:27, 20 August 2024 (UTC)[reply]

I think that this discussion is resolved and can be archived. If you disagree, don't hesitate to replace this template with your comment. Thank you for check Calle Cool (talk) 20:15, 20 August 2024 (UTC)[reply]

Is the mention ECHA-Card here right? Because the Formular at ECHA is H6P2S3 but Diphosphorus trisulfide have P2S3 or not? Calle Cool (talk) 07:03, 21 August 2024 (UTC)[reply]

@Calle Cool: I suppose it is correct, despite the wrong molecular formula. In the now defunct EINECS catalog it had the correct formula [6], maybe this 'H6P2S3' were imported from some external source or calculated in the wrong way. I wrote to ECHA about this, but for now I would leave this as a correct ID. Wostr (talk) 09:54, 21 August 2024 (UTC)[reply]

I'm curious to see if ECHA will correct it...--Calle Cool (talk) 10:16, 28 August 2024 (UTC)[reply]

@Calle Cool: ECHA corrected this today and now [7] has 'P2S3' as a formula. Wostr (talk) 14:56, 3 September 2024 (UTC)[reply]

That was quicker than I thought. But it's great that they react to such information.--Calle Cool (talk) 21:15, 8 September 2024 (UTC)[reply]

I think that this discussion is resolved and can be archived. If you disagree, don't hesitate to replace this template with your comment. Thx Calle Cool (talk) 21:16, 8 September 2024 (UTC)[reply]

Hello - do you find a few things to add here? Perhaps on Chemspider? You better in this than I... Calle Cool (talk) 10:16, 28 August 2024 (UTC)[reply]

@Calle Cool: I think I've found the correct entry for alpha form in PubChem. I'm not sure however if this COD entry refers exactly to the beta form (as I don't have access to [8]). Wostr (talk) 15:07, 28 August 2024 (UTC)[reply]

Ok - I ask in the gernman community perhaps there sombody have access... But by the way -> could you also check Q129752414 and Q129752338. Thank you verry much --Calle Cool (talk) 16:45, 28 August 2024 (UTC)[reply]

@Calle Cool: the existence of Q129752338 required to move some statements from the main Q24629934 to Q129752338. But right now I see that Nadir is adding new content, so I'll wait until it's done. Wostr (talk) 17:33, 28 August 2024 (UTC)[reply]

Ah NadirSH and you are in direct contact - that´s good... --Calle Cool (talk) 21:23, 28 August 2024 (UTC)[reply]

Could you have a look at Q130262330 - thank you Calle Cool (talk) 21:22, 8 September 2024 (UTC)[reply]

@Calle Cool: I couldn't find much I'm afraid. Wostr (talk) 23:11, 8 September 2024 (UTC)[reply]

But a little bit more is better than nothing 😉 - thank you for checking. PS: You have changed SMILES, InChlKey and InChl -> The Firstversion cames from SciFinder (Kreuz Elf has access - If it is important....)--Calle Cool (talk) 06:47, 9 September 2024 (UTC)[reply]

Hello guys. The new SMILES wostr put in Q130262330 is a better representation of the real structure of the compound. SciFinder is not always the best in that regards, unfortunately. (I checked the structure through the special paste function of ChemDraw)--Kreuz Elf (talk) 09:08, 9 September 2024 (UTC)[reply]

@Calle Cool: Just like Kreuz Elf wrote above, the previous version wasn't in line with English '

bis(tetraethylammonium) tetrathiomolybdate' + German 'Bis(tetraethylammonium)tetrathiomolybdat' and would suggest 1:1 ratio not 2:1. Wostr (talk) 09:13, 9 September 2024 (UTC)[reply]

PS If it's indeed in SciFinder, then the better option is to leave it as deprecated – that would prevent automatic creation of a duplicate based on SciFinder in the future. Wostr (talk) 09:15, 9 September 2024 (UTC)[reply]

@Wostr you're right. please do so. 37.247.74.122 19:01, 9 September 2024 (UTC)[reply]

I think that this discussion is resolved and can be archived. If you disagree, don't hesitate to replace this template with your comment. thanks at both Calle Cool (talk) 18:53, 9 September 2024 (UTC)[reply]

Q82090821 (NSC22310) and Q130263719 Molybdäntetrasulfid -> if you have time 😀 Thank you in advance Calle Cool (talk) 07:07, 9 September 2024 (UTC)[reply]

@Calle Cool:, I'm not sure about Q130263719. This chemical composition seems improbable, I can't find anything about such structure. Maybe it should be MoS₄²⁻? I can't say which structure is under 12136-77-5 in CAS Registry, but for know I think that MoS₄ is a hypothetical entity and its existence in real life is rather unlikely (however, this does not prevent such a hypothetical structure from existing in WD if there are some external identifiers, such as CAS number). Wostr (talk) 18:41, 9 September 2024 (UTC)[reply]

There is also a discussion at the De-Wiki. Kreuz Elf is there also involved. --Calle Cool (talk) 18:48, 9 September 2024 (UTC)[reply]

it is a theoretical compound. 37.247.74.122 18:59, 9 September 2024 (UTC)[reply]

Q7071155 Nylon 66 -> What did you mean which one is the right PubChem-Entry ([9])? And Have I taken in the right ChemSpider?--Calle Cool (talk) 07:49, 13 September 2024 (UTC)[reply]

And if Chemspider is right... Could we add C13H26N2O2 as Chemical formula? Or did you deliberately leave that out in your editing? --Calle Cool (talk) 07:51, 13 September 2024 (UTC)[reply]

hmm w:en:Nylon 66 said (C12H22N2O2)n is the right formula...--Calle Cool (talk) 07:54, 13 September 2024 (UTC)[reply]

@Calle Cool: as Nylon 66 is a polymer (mixture of macromolecules), there is no correct PubChem/ChemSpider entries – this is a result of the fact that for polymers it is currently not possible to generate the same kind of entries as for ordinary organic molecules. InChI for macromolecules/polymers is still in the experimental phase and it will take years before we see support for this solution. And databases such as PubChem/ChemSpider generate their entries based on monomers, which is why they contain incorrect structures (of monomers, not macromolecules) and incorrect chemical formulas, SMILES, atomic masses etc. are imported to WD. I'd say that (C₁₂H₂₂N₂O₂)_n is the correct formula for this item, but there should be no InChI/InChIKey/SMILES/PubChem/ChemSpider statements or they should be ranked as 'deprecated' with the reason 'incorrect structure of chemical entity'. Wostr (talk) 12:18, 13 September 2024 (UTC)[reply]

Thank you for your explanation. I have undo my edit in the Objekt. But I have now one more questen. We have in the Objekt the EchaID 100.130.739 With EG-Number 608-706-6 but now have Rjh finde EG-Number 922-176-6 wich we have in ECHA-ID 100.114.640. Have we to add this two also to the WD-Objekt? --Calle Cool (talk) 21:30, 16 September 2024 (UTC)[reply]

@Calle Cool: it seems that 100.114.640 is a duplicate. I'll ask them whether they can merge it with 100.130.739 or both ECHA entries are needed because of some reason. If both entries are needed and cannot be merged, both should be in the item. I'll let you know about the ECHA answer. Wostr (talk) 21:45, 16 September 2024 (UTC)[reply]

@Calle Cool: I got answer from ECHA. Unfortunately, both entries will remain as it is now. 100.114.640 → The list of pre-registered substances is static and will remain available in the link below as a historic document with no legal validity. ECHA confirmed that only 100.130.739 is a valid entry and this one should be used. I'll try to add '100.114.640' to the item with a deprecated rank and some comment. Wostr (talk) 18:00, 18 September 2024 (UTC)[reply]

Ok - and EG-Number 922-176-6 (from 100.114.640)? I think same? Take in but with the remark Old? --Calle Cool (talk) 18:36, 18 September 2024 (UTC)[reply]

Yes, I forgot about that. It's now added. Wostr (talk) 20:10, 18 September 2024 (UTC)[reply]

Perfect - Thank you Calle Cool (talk) 19:04, 20 September 2024 (UTC)[reply]

Could you pls check Q27270261 and Q27289963 too. One of this is nafarelin acetate and the other one nafarelin acetate hydrat... When I look here: [10] should be Q27270261 the Acetat...--Calle Cool (talk) 19:06, 20 September 2024 (UTC)[reply]

@Calle Cool: I see no error here. [11] may have a name 'Nafarelin Acetate', but the structure diagram shows that this entry is about a monohydrate, so it seems that it is correctly linked to Q27270261 (which is probably correctly described as monohydrate, I don't have access to SciFinder, so I can't confirm this, but there is no contradictory information here). The only error may be that OEHHA assigned an incomplete name to this compound. Wostr (talk) 19:20, 20 September 2024 (UTC)[reply]

Yes that could be with OEHHA... I work in DE-Wiki at a Liste and I will be note this fact.--Calle Cool (talk) 07:47, 26 September 2024 (UTC)[reply]

could you help to check Q5122105 and Q130360853 (cis-3-methyl-4-octanolide) if we can merge them? They have different CAS-Number.. thank you --Calle Cool (talk) 07:47, 26 September 2024 (UTC)[reply]

Wenn I Search CAS 147254-32-8 from Objekt Q5122105 at Chemspider, I Get ID 9404230 and not 37679 which is entered there... Same with Puchem with CAS 147254-32-8 I get there 11229182 and not 41285 wich ist entered in Q5122105 --Calle Cool (talk) 09:34, 26 September 2024 (UTC)[reply]

I can't check the CAS numbers as I don't have access to CAS Registry, but if the recent edits are correct (one CAS no is for R,R and the second one is for S,S isomer), then only some adjustments of PubChem/ChemSpider are in order (I'll try to check it later, maybe tomorrow). Wostr (talk) 18:26, 27 September 2024 (UTC)[reply]

I think I've managed to clean this up. There are now 8 items:

• 5-butyl-4-methyloxolan-2-one (Q421685) (main item with de.wiki link for every of 4 stereoisomers)  --Kreuz Elf (talk) 16:52, 5 October 2024 (UTC)[reply]
  • trans-3-Methyl-4-octanolide (Q130387514) (main item for two trans isomers, with en.wiki link and some others)  --Kreuz Elf (talk) 16:51, 5 October 2024 (UTC)[reply]
    • (4S,5R)-5-butyl-4-methyloxolan-2-one (Q130360853)  --Kreuz Elf (talk) 16:50, 5 October 2024 (UTC)[reply]
    • (4R,5S)-5-butyl-4-methyloxolan-2-one (Q7833482)  --Kreuz Elf (talk) 16:49, 5 October 2024 (UTC)[reply]
  • cis-5-butyl-4-methyloxolan-2-one (Q130387503) (main item for two cis isomers, with en.wiki link and some others)  This wd object should actually have CAS No. 55013-32-6, otherwise it doesn't make sense. The current CAS No. is for a completely different substance!--Kreuz Elf (talk) 09:56, 5 October 2024 (UTC)[reply]
    • (4S,5S)-5-butyl-4-methyloxolan-2-one (Q27276558)  --Kreuz Elf (talk) 09:54, 5 October 2024 (UTC)[reply]
    • (4R,5R)-5-butyl-4-methyloxolan-2-one (Q5122105)  The current CAS No. 55013-32-6 is for the "rel-(4R,5R)" form. Correct CAS specifically for (4R, 5R) would be CAS No. 105015-53-0--Kreuz Elf (talk) 09:50, 5 October 2024 (UTC)[reply]
• 3-Methyl-4-octanolide (Q4634169) (disambig)  --Kreuz Elf (talk) 07:32, 5 October 2024 (UTC)[reply]

I fixed links from de.wiki article → WD and checked that de.wiki infobox is aligned with the above items in regard to CAS numbers and PubChem IDs. CAS 147254-32-8 seems to be about not a specific stereoisomer, but both cis isomers. Wostr (talk) 18:35, 30 September 2024 (UTC)[reply]

Thx for this updates. I have ask Kreuz Elf again to help with SciFinder.With reference to Q130387514 -> What did you mean 9259269 or 9280733 is the right Chemspider Object?--Calle Cool (talk) 07:01, 1 October 2024 (UTC)[reply]

@Calle Cool: I'd say that neither. cis-5-butyl-4-methyloxolan-2-one (Q130387503) and trans-3-Methyl-4-octanolide (Q130387514) probably can't have a PubChem/ChemSpider ids. 9259269 is for (4S,5R)-5-butyl-4-methyloxolan-2-one (Q130360853) and 9280733 is for (4R,5S)-5-butyl-4-methyloxolan-2-one (Q7833482). In the cis-5-butyl-4-methyloxolan-2-one (Q130387503) ChemSpider 9404230 is for different compound (decanolide, not octanolide), just like PubChem 11229182. The reason why cis-5-butyl-4-methyloxolan-2-one (Q130387503) and trans-3-Methyl-4-octanolide (Q130387514) will probably not have any ChemSpider/PubChem IDs is that entries in such databases are usually generated on the basis of InChI. In this case it not possible to generate standard InChI for a structure with relative stereochemistry, standard InChI can be generated either for R,R-isomer or S,S-isomer for the cis variant and either for R,S-isomer or S,R-isomer for the trans variant. Wostr (talk) 12:39, 1 October 2024 (UTC)[reply]

PS Items like trans-3-Methyl-4-octanolide (Q130387514) and cis-5-butyl-4-methyloxolan-2-one (Q130387503) are mainly needed because some Wikipedias have articles on this level of describing these structures. It's much better to follow de.wiki and have one article with every four stereoisomers described (then intermediate items like trans-3-Methyl-4-octanolide (Q130387514) and cis-5-butyl-4-methyloxolan-2-one (Q130387503) may be skipped). Wostr (talk) 12:42, 1 October 2024 (UTC)[reply]

Hello Wostr. This discussion has gone quite long. I don't have an overview anymore to tell what things specifically you would like me to check in SciFinder. For now, let me just say that CAS 147254-32-8 is for cis-5-Hexyldihydro-4-methyl-2(3H)-furanone. Kreuz Elf (talk) 18:05, 2 October 2024 (UTC)[reply]

@Kreuz Elf: I'm not sure there is anything to check here. As far as I checked, CAS numbers and other IDs reflect the de.wiki infobox, 147254-32-8 is added to cis-5-butyl-4-methyloxolan-2-one (Q130387503) as it describes relative cis configuration (it is available via Common Chemistry), 39638-67-0 is added to trans-3-Methyl-4-octanolide (Q130387514) so I suppose it also described relative trans configuration (this is the only thing that could be checked). Wostr (talk) 18:41, 4 October 2024 (UTC)[reply]

@Wostr actually, there is. I have to ask you, why you created item Q130387503 since it is redundant with the item Q5122105 created in 2013 on which you edited to, and your new item has the wrong CAS No. CAS 147254-32-8 is for a hexylmethyl lactone, not butyl. It would probably be best to delete your newly created item. Kreuz Elf (talk) 07:22, 5 October 2024 (UTC)[reply]

There is a reason for the two newly created items, because there are interwikis and UNII ids that cannot be added to other items. These items are not duplicates: they are describing structures with relative congiguration instead of an absolute configuration. About the CAS number: yes, in this case you are right, I didn't checked it well enough, just used the number that was already in one of the items. Wostr (talk) 09:54, 5 October 2024 (UTC)[reply]

Okay, I didn't see your inline comments above while using a phone. The CAS 147254-32-8 was indeed incorrect, I didn't check it carefully enough to see this, just copied it from the other item (and this addition was a basis for Calle Cool addition of PubChem and ChemSpider). 55013-32-6 matching to (4R,5R)-5-butyl-4-methyloxolan-2-one (Q5122105) was done mainly on the basis of de.wiki article. As you are confirming right now that it should be matched to cis-5-butyl-4-methyloxolan-2-one (Q130387503), I'll change it (but it should be also changed in de.wiki as well). Wostr (talk) 14:44, 5 October 2024 (UTC)[reply]

made changes on dewiki.--Kreuz Elf (talk) 16:48, 5 October 2024 (UTC)[reply]

Another note: I checked all of the 8 items now for coherence between CAS No. and the Lemma. Nothing else was checked, though. Since there has been quite some confusion about these substances it would be best if somebody would check every other numerical identifier, meaning: InChi, InChiKey, canonical SMILES, isomeric SMILES, ChemSpider, PubChem, ECHA-ID and EC number. Since checking a known number does not need SciFinder access I won't do it. In case you two should not know, I recently discovered you can generate an image of the substance from SMILES and InChi starting on the wikidata item by clicking on the number. I'm not sure if it will work all the time, but maybe you can try. Have a nice day!--Kreuz Elf (talk) 16:56, 5 October 2024 (UTC)[reply]

Thanks, I'll check it later today or tomorrow. And yes, InChI values have this feature for a long time, for SMILES it works (without problems) probably for a year or two as a gadget that is default for everyone(?). Wostr (talk) 17:22, 5 October 2024 (UTC)[reply]

Hi - Did you now wich pubChem ID is the right one? there are many... Calle Cool (talk) 11:37, 8 October 2024 (UTC)[reply]

Only 5086630 which is not one of the results. Searching in PubChem sometimes gives only substance (SID) results, not compound (CID) for which PubChem CID (P662) is for. SIDs are created in PubChem based on external databases (and are a kind of duplication of information from an external database); for one PubChem compound (CID) there may be several substance entries (SIDs). In every result on the page you've linked, you have "Substance SID: ....... Compound CID: 5086630" and this compound CID is the correct ID for this item. Wostr (talk) 19:31, 8 October 2024 (UTC)[reply]

I think that this discussion is resolved and can be archived. If you disagree, don't hesitate to replace this template with your comment. Calle Cool (talk) 23:10, 8 October 2024 (UTC)[reply]

Pherhaps you can also have a look to this object - many thanks Calle Cool (talk) 06:42, 9 October 2024 (UTC)[reply]

Thank you for Crosschecking and mergin --Calle Cool (talk) 08:43, 12 October 2024 (UTC)[reply]

I think that this discussion is resolved and can be archived. If you disagree, don't hesitate to replace this template with your comment. Calle Cool (talk) 08:38, 12 October 2024 (UTC)[reply]

Hi Wostr -> Vidofludimus-Calcium is also a good candidate for a crosscheck -> If you have time... Thank you in advance Calle Cool (talk) 08:48, 12 October 2024 (UTC)[reply]

Here we have a problem of the correct ratio of carboxylate anion to calcium cation. Right now InChI/InChIKey/SMILES are added for the non-stoichiometric 1:1 ratio, while chemical formula, molecular mass, PubChem, ChemSpider are referring to 2:1 ratio. Before any fixes can be applied, it should be checked whether CAS 1354012-90-0 is referring to 1:1 or 2:1 ratio → if it is referring to 1:1 ratiom then two items should exists for 1:1 and 2:1 ratios. ECHA infocard is not helpful here, because calcium 2-((3-fluoro-3'-methoxy-[1,1'-biphenyl]-4-yl)carbamoyl)cyclopent-1-ene-1-carboxylate may refer to both ratios (although there is no prefix that multiplies the carboxylate anion in this name, it is not completely necessary considering that we have a compound with the calcium cation, which is by default divalent). Wostr (talk) 10:28, 13 October 2024 (UTC)[reply]

Hi Wostr. CAS 1354012-90-0 is 1 carboxylate to 1/2 Calcium. I very much dislike this formalism but it is the way of SciFinder to say they mean a 2:1 ratio. Kreuz Elf (talk) 15:53, 13 October 2024 (UTC)[reply]

Other than that, I could in fact find a CAS for a 1:1 ratio, and that is CAS 2245772-27-2. No idea what sense to make of that. In case your interested, there's also CAS 2728666-90-6 for the "real" salt, so 2:1, as a monohydrate, which might be the only one of the three with actual practical relevance although it's common that vendors mix the Numbers up in such cases (very bad practice). Kreuz Elf (talk) 15:57, 13 October 2024 (UTC)[reply]

I have open Q130526074 for the 1:1 Ratio and Q130526085 for the Monohydrate--Calle Cool (talk) 18:42, 13 October 2024 (UTC)[reply]

With some delay (sorry, but I had a lot of duties at work), but it seems to me that all 3 items are now in order. Wostr (talk) 11:44, 28 October 2024 (UTC)[reply]

I think that this discussion is resolved and can be archived. If you disagree, don't hesitate to replace this template with your comment. Thank you for checking Calle Cool (talk) 07:12, 29 October 2024 (UTC)[reply]

Hi Wostr -> Could make here a cresscheck too - Thank you Calle Cool (talk) 20:31, 13 October 2024 (UTC)[reply]

There doesn't seem to be much more that can be added here. Wostr (talk) 11:51, 28 October 2024 (UTC)[reply]

I think that this discussion is resolved and can be archived. If you disagree, don't hesitate to replace this template with your comment. Thank you for the Updates Calle Cool (talk) 12:36, 28 October 2024 (UTC)[reply]

If you have time - could you pls look at this item too - thank you Calle Cool (talk) 05:53, 23 October 2024 (UTC)[reply]

I will, I promise, but it may take a few days, because tomorrow and the day after tomorrow will be quite time-consuming at my work. Wostr (talk) 20:13, 23 October 2024 (UTC)[reply]

Looks okay. Wostr (talk) 11:57, 28 October 2024 (UTC)[reply]

I think that this discussion is resolved and can be archived. If you disagree, don't hesitate to replace this template with your comment. Thank you for the updates Calle Cool (talk) 12:35, 28 October 2024 (UTC)[reply]

Hi The mention CAS in this Obect is (-)-Sophoridine (6882-68-4) But Chemspider ID 145087 which are also in this object said (+)-Allomatrine. At the moment it exist Q72508572 with name (+)-Sophoridine. Now the question Should Q27292355 (-)-Sophoridine? or for both? Calle Cool (talk) 07:04, 25 October 2024 (UTC)[reply]

This would require to check all the stereoisomers, so it will take me a while. Wostr (talk) 11:59, 28 October 2024 (UTC)[reply]

I think I've managed to clean up pairs of (−)-sophoridine (Q27292355) and (+)-sophoridine (Q72508572), (+)-allomatrine (Q72437120) and (−)-allomatrine (Q104375824), also some other items. Names in databases may be incorrect for various reasons (also because an incorrect name in one database may be then propagated to other databases, just like it works in WD with data imports), so the best way to check consistency is to rely on InChI and other structure properties. Wostr (talk) 18:09, 19 November 2024 (UTC)[reply]

Which Chemspider entry is right? 88298494 or 103136. Same question with Pubchem... 115269 or 71748607. Calle Cool (talk) 06:56, 28 October 2024 (UTC)[reply]

And what ist the different to Q72508561 (Sophocarpin)? Both are (-)-Sophocarpine or one is (+-)?!?--Calle Cool (talk) 07:02, 28 October 2024 (UTC)[reply]

To answer these questions it is necessary to know what InChI/InChIKey/Structure is under 145572-44-7 in CAS. Wostr (talk) 14:30, 19 November 2024 (UTC)[reply]

Ok - I have ask W:de:Benutzer_Diskussion:Elrond#CAS_145572-44-7 if he can look in to SciFinder for more Information.--Calle Cool (talk) 09:22, 20 November 2024 (UTC)[reply]

He have answered verry fast. I have updated InChI/InChIKey Q72508563. Structure = C15H22N2O.H2O (see ant Elround post)? --Calle Cool (talk) 09:37, 20 November 2024 (UTC)[reply]

So now it's clear. I've added (−)-sophocarpine monohydrate (Q72508563)hydrated form of (P4770)(−)-sophocarpine (Q72508561), also PubChem and ChemSpider IDs. Wostr (talk) 15:37, 20 November 2024 (UTC)[reply]

I think that this discussion is resolved and can be archived. If you disagree, don't hesitate to replace this template with your comment. Thank you Calle Cool (talk) 20:08, 20 November 2024 (UTC)[reply]

Sorry for invite you again. Could you said which PubChem object is the right one? Calle Cool (talk) 07:14, 29 October 2024 (UTC)[reply]

• This is a question what InChI is given for this CAS number in SciFinder. If we assume that it is 'InChI=1S/C32H48O4/c1-19-11-14-28(4)17-18-30(6)22(26(28)20(19)2)9-10-23-29(5)15-13-25(36-21(3)33)32(8,27(34)35)24(29)12-16-31(23,30)7/h9-10,19-20,24-26H,11-18H2,1-8H3,(H,34,35)/t19-,20+,24-,25-,26+,28-,29-,30-,31-,32-/m1/s1' (the same as in ChemSpider), then 44558899 is a correct PubChem entry. The easiest way for finding the correct entry in PubChem (since more than one entry in PubChem may have the same CAS number) is to check SciFinder for a CAS number → get the InChI/InChIKey from SciFinder → search PubChem (or other databases) for a given InChI/InChIKey and not for a CAS number. Wostr (talk) 21:20, 8 November 2024 (UTC)[reply]

I think that this discussion is resolved and can be archived. If you disagree, don't hesitate to replace this template with your comment. Thank´s for this tip Calle Cool (talk) 13:27, 13 November 2024 (UTC)[reply]

Is that not the same? I make now vacation - so it is the last post for a while 😅 Calle Cool (talk) 07:25, 29 October 2024 (UTC)[reply]

• Not the same. Q104397342 has an undefined spatial configuration of 5 stereogenic centers, Q105223953 has 4 of it defined. In fact the latter is a subclass of the former. Wostr (talk) 21:24, 8 November 2024 (UTC)[reply]

I think that this discussion is resolved and can be archived. If you disagree, don't hesitate to replace this template with your comment. Thank you for checking Calle Cool (talk) 22:39, 8 November 2024 (UTC)[reply]

Hi - If you have time I would be happy if you could make a view at this Item. Tahnk you Calle Cool (talk) 07:13, 6 November 2024 (UTC)[reply]

According to the guidelines, such items can be added to WD, but they will never receive any additional information except ECHA Infocard and EC number. These entries in ECHA are simply processed registration applications of companies dealing in chemicals, which were obliged to register their products/by-products/intermediates/etc. In fact, it is not known what kind of substance it was, only what substrates were used to produce it (but it is not even known in what quantities and under what conditions they were reacted). Wostr (talk) 21:31, 8 November 2024 (UTC)[reply]

Perfect - than I have nothing done wrong. Thank you for checking--Calle Cool (talk) 22:42, 8 November 2024 (UTC)[reply]

I think that this discussion is resolved and can be archived. If you disagree, don't hesitate to replace this template with your comment. checked Calle Cool (talk) 22:42, 8 November 2024 (UTC)[reply]

You have such a good connection to the ECHA. I think I have something there. The ECHA Infocard 100.259.777 descript Q17067265 but mention CAS 1246816-62-5 which is the 3-Methylmethcathinonhydrochlorid (Q130999706). So perhaps you want ask ECHA if they want correct it?! Calle Cool (talk) 20:48, 6 November 2024 (UTC)[reply]

I've sent a message to ECHA, I'll let you know of the answer. Wostr (talk) 14:17, 19 November 2024 (UTC)[reply]

If you have time, will it be nice if you could have a Look to this item - thankds Calle Cool (talk) 11:12, 12 November 2024 (UTC) [reply]

I think that this discussion is resolved and can be archived. If you disagree, don't hesitate to replace this template with your comment. Thank you Calle Cool (talk) 07:19, 16 November 2024 (UTC)[reply]

I think this two Items we could merge... Or not? Calle Cool (talk) 21:29, 13 November 2024 (UTC)[reply]

• I reverted some edits from IP and now these two items do not have any constraint violations. Their stricture is different and only by some error both had the same name. Wostr (talk) 14:18, 14 November 2024 (UTC)[reply]

I think that this discussion is resolved and can be archived. If you disagree, don't hesitate to replace this template with your comment. Perfect - thank you Calle Cool (talk) 12:28, 15 November 2024 (UTC)[reply]

What was wrong with my Incl and Smiles? Because they was from SciFinder from CAS: 98966-82-6 (de:Benutzer_Diskussion:Elrond#CAS_98966-82-6). Calle Cool (talk) 12:37, 15 November 2024 (UTC)[reply]

Not sure how InChIs/InChIKeys/SMILES are generated in SciFinder, but were generated based on incorrect chemical formula. [Ra].O=Cl(=O)O, InChI=1S/ClHO3.Ra/c2-1(3)4;/h(H,2,3,4); and NVTCLJWBDSUDJQ-UHFFFAOYSA-N are all generated based on an assumption that there is one chlorate(1−) anion (instead of two) and one radium(2+) cation. I suspect that this may be due to the fact (also mentioned above by Kreuz Elf) that SciFinder has a strange notation for writing chemical formulas, and for this case it was 1/2 Ra²⁺ cation and one anion ClO₃⁻. This would explain that SMILES and InChI, where such notation is incorrect (there can't be half a cation in it). Wostr (talk) 20:54, 15 November 2024 (UTC)[reply]

I think that this discussion is resolved and can be archived. If you disagree, don't hesitate to replace this template with your comment. thank you for the explanation Calle Cool (talk) 07:23, 16 November 2024 (UTC)[reply]

Is this 59759708 or this 59759707 the right ChemSpider ID for Q126181606? Both mention the CAS 882878-48-0. But I think one of it is mor Q131277194 (Perfluorononyl Dimethicone - CAS 259725-95-6). What did you mean? Calle Cool (talk) 09:28, 20 November 2024 (UTC)[reply]

Q131292804 (1,1,1,3,3,5,7,9,9,9-Decamethyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecyl)-7-octadecylpentasiloxane) Could you also look at this? This is the other CAS (1858250-39-1) which is Mention in ChemspiderID 59759708 together with CAS 882878-48-0...--Calle Cool (talk) 10:58, 20 November 2024 (UTC)[reply]

I'll look into this, but from the first glance it would require some time. Wostr (talk) 20:45, 20 November 2024 (UTC)[reply]

This is an example of the frequent confusion in the case of groups and classes of chemical entities that do not have a strict definition and which are then confused with each other by different databases and entrepreneurs.

I'd say that the easiest is Q131292804. It has a defined structure and it's easy to match IDs like ChemSpider and PubChem.

In the case of Q126181606 CAS Registry does not help here, under one number we have both silicones and siloxanes with supposedly defined functional groups, which, however, do not help much in a possible chemical classification of its subclasses. The same with Q131277194. These are classes created not based on a strict chemical classification but on the needs of the producers of given chemicals.

I'd leave Q131277194, Q126181606 and Q131292804 separate. Q131277194 and Q126181606 seems to be about similar but different classes of chemical entities (most probably about oligo- and/or polymers). Q131292804 is about a defined chemical structure and this structure seems to be very close to what the Q131277194 class covers, but there are differences that in my opinion do not allow Q131292804 to be added as a subclass of Q131277194.

In the same time, Q131277194 and Q126181606 should not have any PubChem, ChemSpider or other IDs that have a defined structure, so most probably these two items would have only CAS numbers and ECHA entries. Wostr (talk) 15:00, 25 November 2024 (UTC)[reply]

HI Again... Wenn I search at Chemspider the Cas 11003-96-6 I get two targets 102631 and 127384161 Which one is the right one? Calle Cool (talk) 20:04, 20 November 2024 (UTC)[reply]

Only 102631, the other one 127384161 describes a structure with different configuration of some stereocentres and have one stereocentre with undefined configuration. Wostr (talk) 20:39, 20 November 2024 (UTC)[reply]

I think that this discussion is resolved and can be archived. If you disagree, don't hesitate to replace this template with your comment. I have ad 102631 to Q83014807 Calle Cool (talk) 21:02, 20 November 2024 (UTC)[reply]

Is that the same? Same Name both a group... And I think Q7250550 is proscillaridin A or? Calle Cool (talk) 20:18, 20 November 2024 (UTC)[reply]

No, their structures are different (they have stereocentres with undefined spatial configuration). In fact none of these two items should have 'proscillaridin' as its name as this compound has a defined absolute configuration, so only Q7250550 should be described as 'proscillaridin'. Wostr (talk) 20:44, 20 November 2024 (UTC)[reply]

I think that this discussion is resolved and can be archived. If you disagree, don't hesitate to replace this template with your comment. Thank you for Updating the three objects. Calle Cool (talk) 21:04, 20 November 2024 (UTC)[reply]

After InChIKey-Check I would said that the CAS 465-90-7 is in Item Q27117460 wrong and in Q76085451 right - right? Could you check it too and make the corrections? Thank you Calle Cool (talk) 21:09, 20 November 2024 (UTC)[reply]

Yes, the correct item for hellebrigenin is hellebrigenin (Q76085451). I moved some other IDs between these two items; some problems were probably caused by the ChEBI database, so I also reported this issue to them. Wostr (talk) 22:47, 24 November 2024 (UTC)[reply]

The ChEBI entry has been corrected. Wostr (talk) 15:02, 25 November 2024 (UTC)[reply]

In both object is mention Pubchem CID 95220. I think in Q126609250 is this wrong - right? Calle Cool (talk) 09:27, 21 November 2024 (UTC)[reply]

I've merged them, as they were most probably duplicates. There was the same structure in both items and despite the fact that one was group of stereoisomers (Q59199015) and the other one was type of chemical entity (Q113145171) both described in fact the same group of stereoisomers (Q59199015). Wostr (talk) 22:21, 24 November 2024 (UTC)[reply]

thank you for checking and the correction.--Calle Cool (talk) 07:42, 25 November 2024 (UTC)[reply]

I think that this discussion is resolved and can be archived. If you disagree, don't hesitate to replace this template with your comment. Calle Cool (talk) 07:42, 25 November 2024 (UTC)[reply]

Which is the right Chemspiderid? 637131 or 235140? Calle Cool (talk) 22:33, 21 November 2024 (UTC)[reply]

I've added the correct IDs. Wostr (talk) 22:14, 24 November 2024 (UTC)[reply]

I think that this discussion is resolved and can be archived. If you disagree, don't hesitate to replace this template with your comment. Thank you Calle Cool (talk) 07:41, 25 November 2024 (UTC)[reply]

Hi could you pls check this two Items? Ichl and Smiles a correct (w:de:Benutzer_Diskussion:Elrond#CAS_2751959-29-0) But I think the german Name and the Structurpictures are not right... Calle Cool (talk) 10:23, 25 November 2024 (UTC)[reply]

OK - When I look at Q7250471 (2-Propylheptan-1-ol) then Q131312925 ((R)-2-Propylheptan-1-ol) should be right and only Q131312940 have be to correction. Isn´t it?--Calle Cool (talk) 10:35, 25 November 2024 (UTC)[reply]

Yes, some statements in (S)-2-propyl-1-heptanol (Q131312940) were the same as in 3,4-dibromobutanoic acid (Q131301889). Wostr (talk) 12:35, 25 November 2024 (UTC)[reply]

The only thing there is to check whether CAS 2751959-29-0 refers to (S)-2-propyl-1-heptanol (Q131312940) or to 3,4-dibromobutanoic acid (Q131301889), because if this is correct, then CAS 2751959-29-0 should be moved to 3,4-dibromobutanoic acid (Q131301889) (and as there is already CAS 16507-32-7, it should be checked which one of this two CAS numbers is correct and which one is deprecated). Wostr (talk) 12:40, 25 November 2024 (UTC)[reply]

CAS 2751959-29-0 is right for (S)-2-Propylheptanol. Elround have coiyed me Accidentally the wrong Data.--Calle Cool (talk) 13:12, 25 November 2024 (UTC)[reply]

Ah - I see you have already correct them. By the side: Is there a trick to creating these subscript (C₄H₆Br₂O₂) numbers using the keyboard? I always have to laboriously copy them from other items... it must be easier.--Calle Cool (talk) 13:18, 25 November 2024 (UTC)[reply]

It is possible to do it using keyboard, but it'd require to remember an alt-code for every subscript digit. I use this site with a 'subscript' option. Wostr (talk) 13:52, 25 November 2024 (UTC)[reply]

Could you pls have here also a look. (Four eyes see more then two...) Calle Cool (talk) 10:26, 25 November 2024 (UTC)[reply]

I've added some IDs. Wostr (talk) 13:04, 25 November 2024 (UTC)[reply]

I think that this discussion is resolved and can be archived. If you disagree, don't hesitate to replace this template with your comment. Thank you Calle Cool (talk) 13:18, 25 November 2024 (UTC)[reply]

Perhaps you could have a look at this too?! Thank you Calle Cool (talk) 15:25, 25 November 2024 (UTC)[reply]

Sure. It's a cellulose derivative so there shouldn't be any chemical formula, molecular mass or similar properties added, as this is a polymer, not a well defined molecule. Wostr (talk) 15:34, 25 November 2024 (UTC)[reply]

PS Also that's why I've added InChI/InChIKey as deprecated – formally PubChem and other databases provide them, but they only represent a small fragment of the cellulose propionate and as such are incorrect. Wostr (talk) 15:36, 25 November 2024 (UTC)[reply]