Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 4K84DB0XPA
EPA CompTox DTXSID3065588

Structure

InChI Key LBCCPKFTHIBIKU-UHFFFAOYSA-N
Smiles CCCC(=O)C(=O)CC
InChI
InChI=1S/C7H12O2/c1-3-5-7(9)6(8)4-2/h3-5H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H12O2
Molecular Weight 128.08
AlogP 1.33
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 34.14
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 13706-89-3
NORMAN SUSDAT
FDA SRS 4K84DB0XPA
PubChem 83671
ChemSpider 75494.0