Keyword(s): Human Metabolites
Molecule Category Free-form
UNII ID1WNZ1D0S
EPA CompTox DTXSID6065424

Structure

InChI Key HRGQEKKNLHJZGZ-UHFFFAOYSA-N
Smiles CC(C)COC(=O)CC#N
InChI
InChI=1S/C7H11NO2/c1-6(2)5-10-7(9)3-4-8/h6H,3,5H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H11N1O2
Molecular Weight 141.08
AlogP 1.1
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 50.09
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 13361-31-4
NORMAN SUSDAT
FDA SRS ID1WNZ1D0S
PubChem 25918
ChemSpider 24147.0