Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3N8BND6ESL
EPA CompTox DTXSID00167268

Structure

InChI Key MYPRYLUIKAKSET-UHFFFAOYSA-N
Smiles CCOC(=O)C(CC)(CC)C#N
InChI
InChI=1S/C9H15NO2/c1-4-9(5-2,7-10)8(11)12-6-3/h4-6H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H15N1O2
Molecular Weight 169.11
AlogP 1.88
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 50.09
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 1619-56-3
NORMAN SUSDAT
FDA SRS 3N8BND6ESL
PubChem 74175
ChemSpider 66784.0