Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50199130

Structure

InChI Key DGDSEGJXQRTFBV-UHFFFAOYSA-N
Smiles CCN(CC)C(=O)C(CC)(CC)C(C)C
InChI
InChI=1S/C13H27NO/c1-7-13(8-2,11(5)6)12(15)14(9-3)10-4/h11H,7-10H2,1-6H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H27N1O1
Molecular Weight 213.21
AlogP 3.32
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 20.31
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 51115-75-4
NORMAN SUSDAT
PubChem 3016602
ChemSpider 2284525.0