Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70927917

Structure

InChI Key BTAZDKRYLLXTRA-UHFFFAOYSA-N
Smiles OC(C)C1CC2CCC1C2
InChI
InChI=1/C9H16O/c1-6(10)9-5-7-2-3-8(9)4-7/h6-10H,2-5H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H16O
Molecular Weight 140.12
AlogP 1.8
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 20.23
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 13305-29-8
NORMAN SUSDAT
PubChem 114493