Keyword(s): Human Metabolites
Molecule Category Free-form
UNII EEL1PCP8AM
EPA CompTox DTXSID8027741

Structure

InChI Key CJGXWABHYYJNJH-UHFFFAOYSA-N
Smiles CC(=O)Oc1ccc(cc1)C#N
InChI
InChI=1S/C9H7NO2/c1-7(11)12-9-4-2-8(6-10)3-5-9/h2-5H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H7N1O2
Molecular Weight 161.05
AlogP 1.48
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 50.09
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 13031-41-9
NORMAN SUSDAT
FDA SRS EEL1PCP8AM
PubChem 83062
ChemSpider 74934.0