CHEBI:25979 - phenylacetonitrile

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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.
Supplier Information
Download Molfile XML SDF
Formula C8H7N
Net Charge 0
Average Mass 117.14792
Monoisotopic Mass 117.058
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 Beilstein Registry Number Beilstein
385941 Reaxys Registry Number Reaxys
68893 Gmelin Registry Number Gmelin
Citations Waiting for 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