Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2033493

Structure

InChI Key FNENWZWNOPCZGK-UHFFFAOYNA-N
Smiles CCOC(=O)C(C)C(=O)C
InChI
InChI=1S/C7H12O3/c1-4-10-7(9)5(2)6(3)8/h5H,4H2,1-3H3/t5-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H12O3
Molecular Weight 144.08
AlogP 0.77
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 609-14-3
NORMAN SUSDAT
ChemSpider 21106586.0