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ChEBI
> Main
CHEBI:223401 - 4',5-dihydroxydiclofenac
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ChEBI Ontology
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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.
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Formula
C14H11Cl2NO4
Net Charge
0
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 (Br
o
nsted base).
(via
oxoacid
)
Bronsted base
A molecular entity capable of accepting a hydron from a donor (Br
o
nsted 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.
View more via ChEBI Ontology
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
Registry Numbers
Types
Sources
4204964
Reaxys Registry Number
Reaxys
69002-86-4
CAS Registry Number
ChemIDplus
Citations
Types
Sources
10449188
PubMed citation
Europe PMC
15265128
PubMed citation
Europe PMC
2118185
PubMed citation
ChEMBL
Last Modified
04 March 2019