Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4067933

Structure

InChI Key ZAGOKQGYDCMNPT-UHFFFAOYSA-N
Smiles COCCOCCC#N
InChI
InChI=1S/C6H11NO2/c1-8-5-6-9-4-2-3-7/h2,4-6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H11N1O2
Molecular Weight 129.08
AlogP 0.56
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 42.25
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 35633-50-2
NORMAN SUSDAT
PubChem 118852
ChemSpider 106205.0