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ChEBI
> Main
CHEBI:223404 - 3'-hydroxy-4'-methoxydiclofenac
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ChEBI Ontology
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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
0
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 (Br
o
nsted acid).
(via
organic amino compound
)
Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Br
o
nsted 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
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
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 Numbers
Types
Sources
106610-60-0
CAS Registry Number
ChemIDplus
4205558
Reaxys Registry Number
Reaxys
Citations
Types
Sources
10709153
PubMed citation
Europe PMC
15265128
PubMed citation
Europe PMC
2118185
PubMed citation
ChEMBL
Last Modified
04 March 2019