Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80225335

Structure

InChI Key MGOKSQNXXRPCMD-UHFFFAOYSA-N
Smiles CCCCCC(=O)CCC=O
InChI
InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h8H,2-7H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H16O2
Molecular Weight 156.12
AlogP 2.11
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 34.14
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 74327-29-0
NORMAN SUSDAT
PubChem 156288
ChemSpider 137628.0