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

ChEBI IDCHEBI:223404
ChEBI Name3'-hydroxy-4'-methoxydiclofenac
Stars
DefinitionAn organochlorine compound that is a metabolite of diclofenac having hydroxy and methoxy groups at positions 3' and 4' respectively..
Last Modified4 March 2019
DownloadsMolfile
FormulaC15H13Cl2NO4
Net Charge0
Average Mass342.178
Monoisotopic Mass341.02216
SMILESCOc1cc(Cl)c(Nc2ccccc2CC(=O)O)c(Cl)c1O
InChIInChI=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)
InChIKeyYALZBLAHGKGDMB-UHFFFAOYSA-N
Roles Classification
Chemical Roles:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Roles:
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.
ChEBI Ontology
Outgoing Relation(s)
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
Registry NumbersSources
Reaxys:4205558Reaxys
CAS:106610-60-0ChemIDplus
Citations