Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50201404

Structure

InChI Key OTMLJGIEQPAZPI-UHFFFAOYSA-N
Smiles CCCCN(CCCC)CCC(=O)OC
InChI
InChI=1S/C12H25NO2/c1-4-6-9-13(10-7-5-2)11-8-12(14)15-3/h4-11H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H25N1O2
Molecular Weight 215.19
AlogP 2.45
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 29.54
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 53280-20-9
NORMAN SUSDAT
PubChem 104456
ChemSpider 94301.0