Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50176986

Structure

InChI Key YFKRLZLGVDDKAL-UHFFFAOYSA-N
Smiles Cc1cc(cc(C)c1)C#N
InChI
InChI=1S/C9H9N/c1-7-3-8(2)5-9(4-7)6-10/h3-5H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9N1
Molecular Weight 131.07
AlogP 2.18
Hydrogen Bond Acceptor 1.0
Polar Surface Area 23.79
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 22445-42-7
NORMAN SUSDAT
PubChem 89718
ChemSpider 80977.0