Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00972571

Structure

InChI Key GGTHMQKJWFHHRT-UHFFFAOYSA-N
Smiles OCC1(N=C(OC1)CCCCCCC)CC
InChI
InChI=1/C13H25NO2/c1-3-5-6-7-8-9-12-14-13(4-2,10-15)11-16-12/h15H,3-11H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H25NO2
Molecular Weight 227.19
AlogP 2.92
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 41.82
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 57101-63-0
NORMAN SUSDAT
PubChem 92661