Keyword(s): Human Metabolites
Molecule Category Free-form
UNII H2Y1JYN13Q
EPA CompTox DTXSID4060949

Structure

InChI Key ACRWYXSKEHUQDB-UHFFFAOYSA-N
Smiles C1=CC=C(C=C1)CCC#N
InChI
InChI=1S/C9H9N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9N1
Molecular Weight 131.07
AlogP 2.14
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 23.79
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 645-59-0
NORMAN SUSDAT
FDA SRS H2Y1JYN13Q
PubChem 12581
ChemSpider 12061.0