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

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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.
Supplier Information
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Formula C15H13Cl2NO4
Net Charge 0
Average Mass 342.17400
Monoisotopic Mass 341.022
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): drug metabolite

View more via ChEBI Ontology
ChEBI Ontology
Outgoing 3'-hydroxy-4'-methoxydiclofenac (CHEBI:223404) has functional parent diclofenac (CHEBI:47381)
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
Registry Numbers Types Sources
106610-60-0 CAS Registry Number ChemIDplus
4205558 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
10709153 PubMed citation Europe PMC
15265128 PubMed citation Europe PMC
2118185 PubMed citation ChEMBL
Last Modified
22 October 2014