3'-hydroxy-4'-methoxydiclofenac (CHEBI:223404)

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ChEBI Name	3'-hydroxy-4'-methoxydiclofenac

ChEBI ID	CHEBI:223404

Definition	An organochlorine compound that is a metabolite of diclofenac having hydroxy and methoxy groups at positions 3' and 4' respectively..

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

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Formula

C15H13Cl2NO4

Net Charge

Average Mass

342.17400

Monoisotopic Mass

341.02216

InChI

InChI=1S/C15H13Cl2NO4/c1-22-11-7-9(16)14(13(17)15(11)21)18-10-5-3-2-4-8(10)6-12(19)20/h2-5,7,18,21H,6H2,1H3,(H,19,20)

InChIKey

YALZBLAHGKGDMB-UHFFFAOYSA-N

SMILES

COc1cc(Cl)c(Nc2ccccc2CC(O)=O)c(Cl)c1O

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

Biological Role(s):	allergen A chemical compound, or part thereof, which causes the onset of an allergic reaction by interacting with any of the molecular pathways involved in an allergy. drug metabolite

ChEBI Ontology
Outgoing	3'-hydroxy-4'-methoxydiclofenac (CHEBI:223404) has functional parent diclofenac (CHEBI:47381) 3'-hydroxy-4'-methoxydiclofenac (CHEBI:223404) has role allergen (CHEBI:50904) 3'-hydroxy-4'-methoxydiclofenac (CHEBI:223404) has role drug metabolite (CHEBI:49103) 3'-hydroxy-4'-methoxydiclofenac (CHEBI:223404) is a aromatic ether (CHEBI:35618) 3'-hydroxy-4'-methoxydiclofenac (CHEBI:223404) is a dichlorobenzene (CHEBI:23697) 3'-hydroxy-4'-methoxydiclofenac (CHEBI:223404) is a monocarboxylic acid (CHEBI:25384) 3'-hydroxy-4'-methoxydiclofenac (CHEBI:223404) is a phenols (CHEBI:33853) 3'-hydroxy-4'-methoxydiclofenac (CHEBI:223404) is a secondary amino compound (CHEBI:50995)

IUPAC Name

{2-[(2,6-dichloro-3-hydroxy-4-methoxyphenyl)amino]phenyl}acetic acid

Last Modified

04 March 2019