Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00957560

Structure

InChI Key COHJFBQTCBAHIJ-HAQNSBGRSA-N
Smiles O=C(OC12CCCCC2CCCC1)C
InChI
InChI=1/C12H20O2/c1-10(13)14-12-8-4-2-6-11(12)7-3-5-9-12/h11H,2-9H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H20O2
Molecular Weight 196.15
AlogP 3.05
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 26.3
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 36144-10-2
NORMAN SUSDAT
PubChem 118283