Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7060253

Structure

InChI Key GVIIRWAJDFKJMJ-UHFFFAOYSA-N
Smiles CC(C)OC(=O)CC(C)=O
InChI
InChI=1S/C7H12O3/c1-5(2)10-7(9)4-6(3)8/h5H,4H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H12O3
Molecular Weight 144.08
AlogP 0.92
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 43.37
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 542-08-5
NORMAN SUSDAT
PubChem 68329
ChemSpider 21171506.0