CHEBI:187856 - 6-Hydroxymethyletoricoxib

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 6-Hydroxymethyletoricoxib
ChEBI ID CHEBI:187856
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C18H15ClN2O3S
Net Charge 0
Average Mass 374.840
Monoisotopic Mass 374.04919
InChI InChI=1S/C18H15ClN2O3S/c1-25(23,24)16-6-3-12(4-7-16)17-8-14(19)10-21-18(17)13-2-5-15(11-22)20-9-13/h2-10,22H,11H2,1H3
InChIKey SCVWZQQMIZJGJY-UHFFFAOYSA-N
SMILES ClC1=CC(C2=CC=C(S(=O)(=O)C)C=C2)=C(N=C1)C=3C=CC(=NC3)CO
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). of strain C57BL/6 Mouse [NCIT:C14424] See: MetaboLights Study
ChEBI Ontology
Outgoing 6-Hydroxymethyletoricoxib (CHEBI:187856) is a bipyridines (CHEBI:50511)
IUPAC Name
[5-[5-chloro-3-(4-methylsulonylphenyl)pyridin-2-yl]pyridin-2-yl]methanol
Manual Xrefs Databases
23110102 ChemSpider
HMDB0013997 HMDB
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Registry Number Type Source
349536-41-0 CAS Registry Number ChemIDplus