Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 0V3MGI9XMA
EPA CompTox DTXSID20158198

Structure

InChI Key BESQLCCRQYTQQI-UHFFFAOYSA-N
Smiles CC(C)OC(=O)CC#N
InChI
InChI=1S/C6H9NO2/c1-5(2)9-6(8)3-4-7/h5H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H9N1O2
Molecular Weight 127.06
AlogP 0.85
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 50.09
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 13361-30-3
NORMAN SUSDAT
FDA SRS 0V3MGI9XMA
PubChem 25917
ChemSpider 21365.0