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> Main
CHEBI:25979 - phenylacetonitrile
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ChEBI Name
phenylacetonitrile
ChEBI ID
CHEBI:25979
Definition
A nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a phenyl group.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C8H7N
Net Charge
0
Average Mass
117.14792
Monoisotopic Mass
117.05785
InChI
InChI=1S/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2
InChIKey
SUSQOBVLVYHIEX-UHFFFAOYSA-N
SMILES
N#CCc1ccccc1
Metabolite of Species
Details
Schistocerca gregaria
(NCBI:txid7010)
See:
PubMed
Roles Classification
Biological Role
(s):
pheromone
A semiochemical used in olfactory communication between organisms of the same species eliciting a change in sexual or social behaviour.
animal metabolite
Any eukaryotic metabolite produced during a metabolic reaction in animals that include diverse creatures from sponges, insects to mammals.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
phenylacetonitrile (
CHEBI:25979
)
has functional parent
acetonitrile (
CHEBI:38472
)
phenylacetonitrile (
CHEBI:25979
)
has role
animal metabolite (
CHEBI:75767
)
phenylacetonitrile (
CHEBI:25979
)
has role
pheromone (
CHEBI:26013
)
phenylacetonitrile (
CHEBI:25979
)
is a
benzenes (
CHEBI:22712
)
phenylacetonitrile (
CHEBI:25979
)
is a
nitrile (
CHEBI:18379
)
Incoming
2-amino-2-phenylacetonitrile (
CHEBI:77398
)
has functional parent
phenylacetonitrile (
CHEBI:25979
)
SureCN668028 (
CHEBI:74932
)
has functional parent
phenylacetonitrile (
CHEBI:25979
)
IUPAC Name
phenylacetonitrile
Synonyms
Sources
(cyanomethyl)benzene
NIST Chemistry WebBook
2-phenylacetonitrile
UM-BBD
α-cyanotoluene
NIST Chemistry WebBook
α-tolunitrile
NIST Chemistry WebBook
benzeneacetonitrile
NIST Chemistry WebBook
Benzyl cyanide
KEGG COMPOUND
benzyl cyanide
ChemIDplus
benzyl nitrile
NIST Chemistry WebBook
phenylacetonitrile
UniProt
Manual Xrefs
Databases
C00007674
KNApSAcK
c0647
UM-BBD
C16074
KEGG COMPOUND
DB04817
DrugBank
View more database links
Registry Numbers
Types
Sources
140-29-4
CAS Registry Number
NIST Chemistry WebBook
140-29-4
CAS Registry Number
ChemIDplus
385941
Reaxys Registry Number
Reaxys
68893
Gmelin Registry Number
Gmelin
Citations
Types
Sources
12770022
PubMed citation
Europe PMC
19215138
PubMed citation
Europe PMC
20411403
PubMed citation
Europe PMC
20490899
PubMed citation
Europe PMC
20882316
PubMed citation
Europe PMC
21377400
PubMed citation
Europe PMC
21452001
PubMed citation
Europe PMC
Last Modified
14 April 2015