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CHEBI:59610 - 4'-hydroxydiclofenac quinone imine

ChEBI IDCHEBI:59610
ChEBI Name4'-hydroxydiclofenac quinone imine
Stars
DefinitionA quinone imine that is a metabolite of diclofenac arising from 4'-hydroxylation followed by oxidation.
Last Modified22 March 2017
SubmitterSteve
DownloadsMolfile
FormulaC14H9Cl2NO3
Net Charge0
Average Mass310.136
Monoisotopic Mass308.99595
SMILESO=C1C=C(Cl)C(=Nc2ccccc2CC(=O)O)C(Cl)=C1
InChIInChI=1S/C14H9Cl2NO3/c15-10-6-9(18)7-11(16)14(10)17-12-4-2-1-3-8(12)5-13(19)20/h1-4,6-7H,5H2,(H,19,20)
InChIKeySKLQQURDEJYWEY-UHFFFAOYSA-N
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
4'-hydroxydiclofenac quinone imine (CHEBI:59610) has functional parent diclofenac (CHEBI:47381)
4'-hydroxydiclofenac quinone imine (CHEBI:59610) has role metabolite (CHEBI:25212)
4'-hydroxydiclofenac quinone imine (CHEBI:59610) is a organochlorine compound (CHEBI:36683)
4'-hydroxydiclofenac quinone imine (CHEBI:59610) is a quinone imine (CHEBI:50193)
IUPAC Name 
{2-[(2,6-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenyl}acetic acid
Synonym  Source
4'-hydroxy diclofenac benzoquinoneChEBI
Registry NumbersSources
Reaxys:10683401Reaxys
Citations