Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00173940

Structure

InChI Key SVFAGVSFZREYAA-UHFFFAOYSA-N
Smiles CCCCN(CCCC)CCC(=O)OCC
InChI
InChI=1S/C13H27NO2/c1-4-7-10-14(11-8-5-2)12-9-13(15)16-6-3/h4-12H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H27N1O2
Molecular Weight 229.2
AlogP 2.84
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 10.0
Polar Surface Area 29.54
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 20120-23-4
NORMAN SUSDAT
PubChem 88373
ChemSpider 79561.0