4',5-dihydroxydiclofenac (CHEBI:223401)

ChEBI > Main

Main

ChEBI Ontology

Automatic Xrefs

Reactions

Pathways

Models

ChEBI Name	4',5-dihydroxydiclofenac

ChEBI ID	CHEBI:223401

Definition	A monocarboxylic acid that is the 4',5-dihydroxylated metabolite of diclofenac.

Stars	This entity has been manually annotated by the ChEBI Team.

Supplier Information

Download	Molfile XML SDF

Formula

C14H11Cl2NO4

Net Charge

Average Mass

328.14700

Monoisotopic Mass

327.00651

InChI

InChI=1S/C14H11Cl2NO4/c15-10-5-9(19)6-11(16)14(10)17-12-2-1-8(18)3-7(12)4-13(20)21/h1-3,5-6,17-19H,4H2,(H,20,21)

InChIKey

DRZFITWJHHNHAD-UHFFFAOYSA-N

SMILES

OC(=O)Cc1cc(O)ccc1Nc1c(Cl)cc(O)cc1Cl

Roles Classification
Chemical Role(s):	Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Bronsted base). (via oxoacid ) Bronsted base A molecular entity capable of accepting a hydron from a donor (Bronsted acid). (via organic amino compound )

Biological Role(s):	drug allergen Any drug which causes the onset of an allergic reaction. drug metabolite

Application(s):	drug allergen Any drug which causes the onset of an allergic reaction.

ChEBI Ontology
Outgoing	4',5-dihydroxydiclofenac (CHEBI:223401) has functional parent diclofenac (CHEBI:47381) 4',5-dihydroxydiclofenac (CHEBI:223401) has role drug allergen (CHEBI:88188) 4',5-dihydroxydiclofenac (CHEBI:223401) has role drug metabolite (CHEBI:49103) 4',5-dihydroxydiclofenac (CHEBI:223401) is a dichlorobenzene (CHEBI:23697) 4',5-dihydroxydiclofenac (CHEBI:223401) is a monocarboxylic acid (CHEBI:25384) 4',5-dihydroxydiclofenac (CHEBI:223401) is a phenols (CHEBI:33853) 4',5-dihydroxydiclofenac (CHEBI:223401) is a secondary amino compound (CHEBI:50995)

IUPAC Name

{2-[(2,6-dichloro-4-hydroxyphenyl)amino]-5-hydroxyphenyl}acetic acid

Synonyms	Sources
(2-(2,6-Dichloro-4-hydroxyanilino)-5-hydroxyphenyl)acetic acid	ChemIDplus
4',5-dihydroxy DCF	ChEBI

Last Modified

04 March 2019