Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6S72J4U3QH
EPA CompTox DTXSID80164730

Structure

InChI Key AVNABQMXUUJVKY-UHFFFAOYSA-N
Smiles CCC(CC)(C(=O)C)C(=O)C
InChI
InChI=1S/C9H16O2/c1-5-9(6-2,7(3)10)8(4)11/h5-6H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H16O2
Molecular Weight 156.12
AlogP 1.97
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 34.14
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 15119-66-1
NORMAN SUSDAT
FDA SRS 6S72J4U3QH
PubChem 84799
ChemSpider 76497.0