Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60179807

Structure

InChI Key PFNAUBYHTWDKBO-UHFFFAOYSA-N
Smiles CCOc1cc(ccc1)C#N
InChI
InChI=1S/C9H9NO/c1-2-11-9-5-3-4-8(6-9)7-10/h3-6H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9N1O1
Molecular Weight 147.07
AlogP 1.96
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 33.02
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 25117-75-3
NORMAN SUSDAT
PubChem 91283
ChemSpider 81718.0