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CHEBI:59611 - 5-hydroxydiclofenac quinone imine

ChEBI IDCHEBI:59611
ChEBI Name5-hydroxydiclofenac quinone imine
Stars
DefinitionA quinone imine that is a metabolite of diclofenac arising from 5-hydroxylation followed by oxidation.
Last Modified22 March 2017
SubmitterSteve
DownloadsMolfile
FormulaC14H9Cl2NO3
Net Charge0
Average Mass310.136
Monoisotopic Mass308.99595
SMILESO=C1C=C/C(=N\c2c(Cl)cccc2Cl)C(CC(=O)O)=C1
InChIInChI=1S/C14H9Cl2NO3/c15-10-2-1-3-11(16)14(10)17-12-5-4-9(18)6-8(12)7-13(19)20/h1-6H,7H2,(H,19,20)/b17-12+
InChIKeyGTSUHSLLLCOPRM-SFQUDFHCSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
ChEBI Ontology
Outgoing Relation(s)
5-hydroxydiclofenac quinone imine (CHEBI:59611) has functional parent diclofenac (CHEBI:47381)
5-hydroxydiclofenac quinone imine (CHEBI:59611) has role drug metabolite (CHEBI:49103)
5-hydroxydiclofenac quinone imine (CHEBI:59611) is a dichlorobenzene (CHEBI:23697)
5-hydroxydiclofenac quinone imine (CHEBI:59611) is a monocarboxylic acid (CHEBI:25384)
5-hydroxydiclofenac quinone imine (CHEBI:59611) is a quinone imine (CHEBI:50193)
IUPAC Name 
{(6E)-6-[(2,6-dichlorophenyl)imino]-3-oxocyclohexa-1,4-dien-1-yl}acetic acid
Synonym  Source
5-hydroxy diclofenac benzoquinoneChEBI
Registry NumbersSources
Reaxys:8851517Reaxys
Citations