Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5073400

Structure

InChI Key NLFIMXLLXGTDME-UHFFFAOYSA-N
Smiles CCCOC(=O)CC#N
InChI
InChI=1S/C6H9NO2/c1-2-5-9-6(8)3-4-7/h2-3,5H2,1H3

Physicochemical Descriptors

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

Cross References

Resources Reference
CAS NUMBER 14447-15-5
NORMAN SUSDAT
PubChem 84444
ChemSpider 76175.0