Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80867496

Structure

InChI Key LSYHEHNUOBEHMG-UHFFFAOYSA-N
Smiles O=C(OCC)C1CC2CC1C3CCCC23
InChI
InChI=1/C13H20O2/c1-2-15-13(14)12-7-8-6-11(12)10-5-3-4-9(8)10/h8-12H,2-7H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H20O2
Molecular Weight 208.15
AlogP 2.62
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 26.3
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 68140-56-7
NORMAN SUSDAT
PubChem 109171