Keyword(s): Human Metabolites
Molecule Category Free-form
UNII MQD7W48M8Y
EPA CompTox DTXSID30158200

Structure

InChI Key PWKKBTPSCGLYBR-UHFFFAOYSA-N
Smiles CCCCCCOC(=O)CC#N
InChI
InChI=1S/C9H15NO2/c1-2-3-4-5-8-12-9(11)6-7-10/h2-6,8H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H15N1O2
Molecular Weight 169.11
AlogP 2.02
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 50.09
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 13361-53-0
NORMAN SUSDAT
FDA SRS MQD7W48M8Y
PubChem 25920
ChemSpider 24149.0