Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Q75TYA8L62
EPA CompTox DTXSID40192211

Structure

InChI Key LVSDLZIEHYYLTC-UHFFFAOYSA-N
Smiles COC(=O)C(C)(C)C(=O)C
InChI
InChI=1S/C7H12O3/c1-5(8)7(2,3)6(9)10-4/h1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H12O3
Molecular Weight 144.08
AlogP 0.77
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 43.37
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 38923-57-8
NORMAN SUSDAT
FDA SRS Q75TYA8L62
PubChem 96925
ChemSpider 87517.0