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CHEBI:176769 - Carboxylic acid celecoxib

ChEBI IDCHEBI:176769
ChEBI NameCarboxylic acid celecoxib
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC17H12F3N3O4S
Net Charge0
Average Mass411.361
Monoisotopic Mass411.05006
SMILESNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C17H12F3N3O4S/c18-17(19,20)15-9-14(10-1-3-11(4-2-10)16(24)25)23(22-15)12-5-7-13(8-6-12)28(21,26)27/h1-9H,(H,24,25)(H2,21,26,27)
InChIKeyWTHNOVFEXONZMI-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606)
blood plasma (BTO:0000118) MetaboLights (MTBLS2262)
blood plasma (BTO:0000118) MetaboLights (MTBLS2262)
ChEBI Ontology
Outgoing Relation(s)
Carboxylic acid celecoxib (CHEBI:176769) is a pyrazoles (CHEBI:26410)
IUPAC Name 
4-[2-(4-sulamoylphenyl)-5-(triluoromethyl)pyrazol-3-yl]benzoic acid
Manual XrefsDatabases
8222783ChemSpider
HMDB0060571HMDB
Registry NumbersSources
CAS:170571-01-4ChemIDplus