Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80928076

Structure

InChI Key VJBFCCCTSQEGMH-OTSSQURYSA-N
Smiles O=C(OC1CCC(C)CC1)C
InChI
InChI=1/C9H16O2/c1-7-3-5-9(6-4-7)11-8(2)10/h7,9H,3-6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H16O2
Molecular Weight 156.12
AlogP 2.13
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 26.3
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 13332-20-2
NORMAN SUSDAT
PubChem 83352