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ChEBI
> Main
CHEBI:74932 - SureCN668028
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ChEBI Ontology
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ChEBI Name
SureCN668028
ChEBI ID
CHEBI:74932
Definition
A nitrile that is phenylacetonitrile substituted by a carboxy and a methoxy group at positions 1 and 3 respectively.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C10H9NO3
Net Charge
0
Average Mass
191.18340
Monoisotopic Mass
191.05824
InChI
InChI=1S/C10H9NO3/c1-14-9-4-2-3-8(10(12)13)7(9)5-6-11/h2-4H,5H2,1H3,(H,12,13)
InChIKey
GVJMTMMPLOGKCG-UHFFFAOYSA-N
SMILES
COc1cccc(C(O)=O)c1CC#N
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):
metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
SureCN668028 (
CHEBI:74932
)
has functional parent
phenylacetonitrile (
CHEBI:25979
)
SureCN668028 (
CHEBI:74932
)
has role
metabolite (
CHEBI:25212
)
SureCN668028 (
CHEBI:74932
)
is a
aromatic ether (
CHEBI:35618
)
SureCN668028 (
CHEBI:74932
)
is a
methoxybenzoic acid (
CHEBI:25238
)
SureCN668028 (
CHEBI:74932
)
is a
nitrile (
CHEBI:18379
)
IUPAC Name
2-(cyanomethyl)-3-methoxybenzoic acid
Registry Number
Type
Source
14502141
Reaxys Registry Number
Reaxys
Last Modified
02 September 2013