Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 4K9WJ82YM6
EPA CompTox DTXSID0061161

Structure

InChI Key CKSRFHWWBKRUKA-UHFFFAOYSA-N
Smiles CCOCC(=O)OCC
InChI
InChI=1S/C6H12O3/c1-3-8-5-6(7)9-4-2/h3-5H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H12O3
Molecular Weight 132.08
AlogP 0.59
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 35.53
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 817-95-8
NORMAN SUSDAT
FDA SRS 4K9WJ82YM6
PubChem 69955
ChemSpider 63148.0