Structures CAS does not agree with
The structure published for this CAS has the same skeleton as the one CAS Common Chemistry publishes and differs from it somewhere else. Where the kind is `lost`, CAS gives the number a stereochemistry and the published structure is flat — the direction is certain, but CAS's key is usually non-standard and so cannot be copied in as the correction. Where it is `conflict`, both sides are specific and standard and they disagree, and neither can be trusted without someone looking. Where it is `incomparable`, CAS's structure for the number could not be re-expressed in the notation everything else here uses, so the two keys were never comparable and this is not known to be a disagreement at all. The row says which of the three reasons it was: CAS states a relative or racemic stereochemistry that no standard InChIKey can express, its structure could not be read, or reading it back altered it — which is what happens to a lone isotope-labelled atom, whose label is dropped, and is not a statement about shape at all. Where it is `protonation`, the difference is not stereochemistry either: the last block of the key says how many hydrogen ions the substance carries, and this is CAS's substance with some added or taken away — an acid and its ion, and which of the two the flow object is for is the question. The remaining kinds record something the pipeline did: `restored` published the stereochemistry CAS states where no source held it, and `superseded` and `protonation-withdrawn` took a second key out of the identity field because another key on the object is the registry's own answer. **Corrected** is the key the substance should carry, or for a withdrawal the key that stayed; where it is empty there is no expressible answer and the decision is yours.
stereo-disagreement
| Severity | CAS | Kind | Published | CAS structure | Corrected | From | Links |
|---|---|---|---|---|---|---|---|
| review | 60-32-2 | protonation-withdrawn | ["SLXKOJJOQWFEFD-UHFFFAOYSA-M"] | SLXKOJJOQWFEFD-UHFFFAOYSA-N | SLXKOJJOQWFEFD-UHFFFAOYSA-N | ["http://purl.obolibrary.org/obo/CHEBI_32396"] | — |
| info | 60102-37-6 | cas-undetermined | ["CZQLULNMKQAIQL-PFDMWMSASA-N"] | CZQLULNMKQAIQL-WNUXUTQBSA-N | — | ["CID:5281741","http://purl.obolibrary.org/obo/CHEBI_8031"] | — |
| info | 61949-76-6 | incomparable | ["RLLPVAHGXHCWKJ-HKUYNNGSSA-N"] | RLLPVAHGXHCWKJ-NJPLCYPENA-N | — | ["CID:40463","http://purl.obolibrary.org/obo/CHEBI_233594"] | — |
| info | 61949-77-7 | incomparable | ["RLLPVAHGXHCWKJ-MJGOQNOKSA-N","RLLPVAHGXHCWKJ-PKOBYXMFSA-N"] | RLLPVAHGXHCWKJ-ZSFWTHPBNA-N | — | ["CID:40159","CID:43859"] | — |
| info | 68127-59-3 | incomparable | ["SPVZAYWHHVLPBN-WREUKLMHSA-N"] | SPVZAYWHHVLPBN-HPDTXNCCNA-N | — | ["CID:6440474"] | — |
| blocking | 68694-11-1 | lost | ["HSMVPDGQOIQYSR-UHFFFAOYSA-N"] | HSMVPDGQOIQYSR-KGENOOAVSA-N | HSMVPDGQOIQYSR-KGENOOAVSA-N | ["CID:91699"] | — |
| info | 6876-23-9 | incomparable | ["KVZJLSYJROEPSQ-HTQZYQBOSA-N"] | KVZJLSYJROEPSQ-YZYOREDDNA-N | — | ["CID:23313","http://purl.obolibrary.org/obo/CHEBI_188237"] | — |
| info | 71048-82-3 | incomparable | ["XEJGJTYRUWUFFD-FNORWQNLSA-N","XEJGJTYRUWUFFD-HMZXWZJTSA-N","XEJGJTYRUWUFFD-UHFFFAOYSA-N"] | XEJGJTYRUWUFFD-PKNYDZFHNA-N | — | ["CID:12978217","CID:42296","CID:5365916"] | — |
| info | 7534-94-3 | incomparable | ["IAXXETNIOYFMLW-COPLHBTASA-N","IAXXETNIOYFMLW-GYSYKLTISA-N","IAXXETNIOYFMLW-JENJKZFGSA-N","IAXXETNIOYFMLW-MGULZYLOSA-N… | IAXXETNIOYFMLW-WZQSAXRNNA-N | — | ["CID:117661741","CID:146159675","CID:172717","CID:23350408","CID:23451536","CID:24153","CID:71311141","CID:904857"] | — |
| info | 7585-39-9 | cas-undetermined | ["WHGYBXFWUBPSRW-FOUAGVGXSA-N"] | WHGYBXFWUBPSRW-ZLBZNHRFSA-N | — | ["CID:444041","http://purl.obolibrary.org/obo/CHEBI_495055"] | — |
| info | 7605-52-9 | incomparable | ["AWZWUAFNPBYDLB-JGVFFNPUSA-N"] | AWZWUAFNPBYDLB-HGXVMFPFNA-N | — | ["CID:91799283"] | — |
| info | 78587-05-0 | incomparable | ["XGWIJUOSCAQSSV-XHDPSFHLSA-N"] | XGWIJUOSCAQSSV-VFYXSWHGNA-N | — | ["CID:13218777","http://purl.obolibrary.org/obo/CHEBI_39328"] | — |
| info | 79538-32-2 | incomparable | ["ZFHGXWPMULPQSE-WTKPLQERSA-N"] | ZFHGXWPMULPQSE-PJZZQCSTNA-N | — | ["http://purl.obolibrary.org/obo/CHEBI_78107"] | — |
| info | 822-86-6 | incomparable | ["GZEZIBFVJYNETN-PHDIDXHHSA-N"] | GZEZIBFVJYNETN-IOMOGOHMNA-N | — | ["CID:2723623"] | — |
| info | 82657-04-3 | incomparable | ["OMFRMAHOUUJSGP-IRHGGOMRSA-N"] | OMFRMAHOUUJSGP-KLUXTTGUNA-N | — | ["CID:6442842","http://purl.obolibrary.org/obo/CHEBI_3093"] | — |
| info | 847565-09-7 | incomparable | ["WXABJFUNSDXVNH-HYVNUMGLSA-N","WXABJFUNSDXVNH-UHFFFAOYSA-N"] | WXABJFUNSDXVNH-KIUDEVLHNA-N | — | ["CID:25126651","CID:56969824"] | — |
| review | 87-69-4 | protonation-withdrawn | ["FEWJPZIEWOKRBE-JCYAYHJZSA-L"] | FEWJPZIEWOKRBE-JCYAYHJZSA-N | FEWJPZIEWOKRBE-JCYAYHJZSA-N | ["http://purl.obolibrary.org/obo/CHEBI_30924"] | — |
| info | 89-48-5 | incomparable | ["XHXUANMFYXWVNG-ADEWGFFLSA-N","XHXUANMFYXWVNG-UHFFFAOYSA-N","XHXUANMFYXWVNG-WCQGTBRESA-N"] | XHXUANMFYXWVNG-GMUICDJXNA-N | — | ["CID:220674","CID:27867","CID:62335"] | — |
| info | 91465-08-6 | incomparable | ["ZXQYGBMAQZUVMI-DXCJPMOASA-N","ZXQYGBMAQZUVMI-FDYSRKEFSA-N","ZXQYGBMAQZUVMI-KJLJINFSSA-N","ZXQYGBMAQZUVMI-NLWGTHIKSA-N… | ZXQYGBMAQZUVMI-VGISDWQONA-N | — | ["CID:11305478","CID:131632873","CID:45358380","CID:56241","CID:6435500","CID:6440557","CID:91031492"] | — |
| info | 933-48-2 | incomparable | ["BRRVXFOKWJKTGG-JGVFFNPUSA-N","BRRVXFOKWJKTGG-SFYZADRCSA-N"] | BRRVXFOKWJKTGG-HGXVMFPFNA-N | — | ["CID:101921","CID:1550823"] | — |
| info | 93957-54-1 | incomparable | ["FJLGEFLZQAZZCD-JUFISIKESA-N"] | FJLGEFLZQAZZCD-NDDZYTDBNA-N | — | ["CID:1548972","http://purl.obolibrary.org/obo/CHEBI_38561"] | — |
| blocking | 959-98-8 | conflict | ["RDYMFSUJUZBWLH-BRZMKDEISA-N","RDYMFSUJUZBWLH-GDSHQCHSSA-N"] | RDYMFSUJUZBWLH-BEJSPLBDNA-N | — | ["CID:12309467","CID:6433227"] | — |
| blocking | 959-98-8 | ours-undetermined | ["RDYMFSUJUZBWLH-AZVNHNRSSA-N"] | RDYMFSUJUZBWLH-BEJSPLBDNA-N | RDYMFSUJUZBWLH-BEJSPLBDSA-N | ["CID:12309460"] | — |
| blocking | 99387-89-0 | lost | ["HSMVPDGQOIQYSR-UHFFFAOYSA-N"] | HSMVPDGQOIQYSR-KGENOOAVSA-N | HSMVPDGQOIQYSR-KGENOOAVSA-N | ["CID:91699"] | — |