Services
Research
Training
Industry
About us
ChEBI
Examples:
iron*
,
InChI=1S/CH4O/c1-2/h2H,1H3
,
caffeine
Advanced
Home
Advanced Search
Browse
Documentation
Download
Tools
About ChEBI
Submit
Contact us
DiNA
Statistics
Entity of the Month
Periodic Table
Ontology
Train online
User Manual
Annotation Manual
Developer Manual
FAQ's
BiNChE
libChEBI
Web Services
ChEBI
> Main
CHEBI:72631 - 3-phenoxybenzoic acid
Main
ChEBI Ontology
Automatic Xrefs
Reactions
Pathways
Models
ChEBI Name
3-phenoxybenzoic acid
ChEBI ID
CHEBI:72631
Definition
A phenoxybenzoic acid in which the phenoxy group is
meta
to the carboxy group. It is a metabolite of pyrethroid insecticides.
Stars
This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download
Molfile
XML
SDF
Find compounds which contain this structure
Find compounds which resemble this structure
Take structure to the Advanced Search
Formula
C13H10O3
Net Charge
0
Average Mass
214.21670
Monoisotopic Mass
214.06299
InChI
InChI=1S/C13H10O3/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H,(H,14,15)
InChIKey
NXTDJHZGHOFSQG-UHFFFAOYSA-N
SMILES
OC(=O)c1cccc(Oc2ccccc2)c1
Roles Classification
Chemical Role
(s):
Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Br
o
nsted base).
(via
oxoacid
)
Biological Role
(s):
human xenobiotic metabolite
Any human metabolite produced by metabolism of a xenobiotic compound in humans.
marine xenobiotic metabolite
Any metabolite produced by metabolism of a xenobiotic compound in marine macro- and microorganisms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
3-phenoxybenzoic acid (
CHEBI:72631
)
has role
human xenobiotic metabolite (
CHEBI:76967
)
3-phenoxybenzoic acid (
CHEBI:72631
)
has role
marine xenobiotic metabolite (
CHEBI:83399
)
3-phenoxybenzoic acid (
CHEBI:72631
)
is a
phenoxybenzoic acid (
CHEBI:72633
)
IUPAC Name
3-phenoxybenzoic acid
Synonyms
Sources
3-carboxybiphenyl ether
ChEBI
3-carboxydiphenyl ether
ChEBI
3-PhOC
6
H
4
CO
2
H
ChEBI
3-PhOC
6
H
4
COOH
ChEBI
diphenyl ether 3-carboxylic acid
ChEBI
m
-carboxydiphenyl ether
ChEBI
m
-phenoxybenzoic acid
ChEBI
meta
-phenoxybenzoic acid
ChEBI
Manual Xref
Database
HMDB0041807
HMDB
View more database links
Registry Numbers
Types
Sources
2105574
Reaxys Registry Number
Reaxys
3739-38-6
CAS Registry Number
ChemIDplus
Citations
Types
Sources
19081088
PubMed citation
Europe PMC
19458958
PubMed citation
Europe PMC
19853000
PubMed citation
Europe PMC
21238715
PubMed citation
Europe PMC
21571933
PubMed citation
Europe PMC
21717113
PubMed citation
Europe PMC
23146693
PubMed citation
Europe PMC
23226289
PubMed citation
Europe PMC
6114835
PubMed citation
Europe PMC
6114836
PubMed citation
Europe PMC
8409231
PubMed citation
Europe PMC
Last Modified
10 November 2014