Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90194487

Structure

InChI Key MGICRVTUCPFQQZ-UHFFFAOYSA-N
Smiles CC1CC(=O)OC(=O)C1
InChI
InChI=1S/C6H8O3/c1-4-2-5(7)9-6(8)3-4/h4H,2-3H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H8O3
Molecular Weight 128.05
AlogP 0.49
Hydrogen Bond Acceptor 3.0
Polar Surface Area 43.37
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 4166-53-4
NORMAN SUSDAT
PubChem 77828
ChemSpider 19971001.0