Keyword(s): Human Metabolites
Molecule Category Free-form
UNII PLD5SDR4SK
EPA CompTox DTXSID20174050

Structure

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

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 20201-24-5
NORMAN SUSDAT
FDA SRS PLD5SDR4SK
PubChem 88406
ChemSpider 75435.0