Keyword(s): Human Metabolites
Molecule Category Free-form
UNII A8BQ5UK4Y4
EPA CompTox DTXSID50216472

Structure

InChI Key AGXBHBJDSLZGAP-UHFFFAOYSA-N
Smiles OC(=O)c1c(CC#N)cccc1
InChI
InChI=1S/C9H7NO2/c10-6-5-7-3-1-2-4-8(7)9(11)12/h1-4H,5H2,(H,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H7N1O2
Molecular Weight 161.05
AlogP 1.45
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 61.09
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 6627-91-4
NORMAN SUSDAT
FDA SRS A8BQ5UK4Y4
PubChem 81114
ChemSpider 73181.0