Keyword(s): Human Metabolites
Molecule Category Free-form
UNII PWT31M9VDL
EPA CompTox DTXSID8061501

Structure

InChI Key BFNYNEMRWHFIMR-UHFFFAOYSA-N
Smiles CC(C)(C)OC(=O)CC#N
InChI
InChI=1S/C7H11NO2/c1-7(2,3)10-6(9)4-5-8/h4H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H11N1O2
Molecular Weight 141.08
AlogP 1.24
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 50.09
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 1116-98-9
NORMAN SUSDAT
FDA SRS PWT31M9VDL
PubChem 70693
ChemSpider 1614.0