Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6026169

Structure

InChI Key VCZNNAKNUVJVGX-UHFFFAOYSA-N
Smiles Cc1ccc(cc1)C#N
InChI
InChI=1S/C8H7N/c1-7-2-4-8(6-9)5-3-7/h2-5H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7N1
Molecular Weight 117.06
AlogP 1.87
Hydrogen Bond Acceptor 1.0
Polar Surface Area 23.79
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 104-85-8
NORMAN SUSDAT
PubChem 7724
ChemSpider 21106167.0