AromaDb: A Database of Plant's Aroma Molecules

Benzyl Nitrile Details

: IUPAC Name
2-phenylacetonitrile
:Chemical Class
:CAS Registry Number
140-29-4
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID8794
Molecular Weight (mg/mol)117.148
Molecular FormulaC8H7N
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
IUPAC Name2-phenylacetonitrile
Canonical SMILESN#CCc1ccccc1
PUBCHEM IUPAC INCHIKEYSUSQOBVLVYHIEX-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA23.8
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP981.743
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD500.243492 g/kg_body_weight
Ocular IrritancySevere
Hepatotoxic#Prediction0
Effected Human Genes

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards Mild
Environmental hazardsnot classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1 140-29-4 NA NA NA NA NA
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 140-29-4 Benzyl Nitrile

Compound Image


2D Structure

Download




Download Sdf File Download PDB File Download MOL File
View Similar Structures