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CHEBI:187856 - 6-Hydroxymethyletoricoxib

ChEBI IDCHEBI:187856
ChEBI Name6-Hydroxymethyletoricoxib
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC18H15ClN2O3S
Net Charge0
Average Mass374.849
Monoisotopic Mass374.04919
SMILESCS(=O)(=O)c1ccc(-c2cc(Cl)cnc2-c2ccc(CO)nc2)cc1
InChIInChI=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
InChIKeySCVWZQQMIZJGJY-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
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 XrefsDatabases
23110102ChemSpider
HMDB0013997HMDB
Registry NumbersSources
CAS:349536-41-0ChemIDplus