Keyword(s): Human Metabolites
Molecule Category Free-form
UNII S46N9AT6JQ
EPA CompTox DTXSID20216727

Structure

InChI Key CVMXOHNPQYTUOZ-UHFFFAOYSA-N
Smiles CCCC(CCC)(C#N)C(=O)OCC
InChI
InChI=1S/C11H19NO2/c1-4-7-11(9-12,8-5-2)10(13)14-6-3/h4-8H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H19N1O2
Molecular Weight 197.14
AlogP 2.66
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 50.09
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 66546-90-5
NORMAN SUSDAT
FDA SRS S46N9AT6JQ
PubChem 99502
ChemSpider 89895.0