Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6C6N2RN9MM
EPA CompTox DTXSID50165512

Structure

InChI Key MBXOOYPCIDHXGH-UHFFFAOYSA-N
Smiles CCCCC(C(=O)C)C(=O)C
InChI
InChI=1S/C9H16O2/c1-4-5-6-9(7(2)10)8(3)11/h9H,4-6H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H16O2
Molecular Weight 156.12
AlogP 1.97
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 34.14
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 1540-36-9
NORMAN SUSDAT
FDA SRS 6C6N2RN9MM
PubChem 73763
ChemSpider 66403.0