Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40438803

Structure

InChI Key QKAHKEDLPBJLFD-UHFFFAOYSA-N
Smiles CC1(C)C2C1C(=O)OC2=O
InChI
InChI=1S/C7H8O3/c1-7(2)3-4(7)6(9)10-5(3)8/h3-4H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H8O3
Molecular Weight 140.05
AlogP 0.34
Hydrogen Bond Acceptor 3.0
Polar Surface Area 43.37
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 67911-21-1
NORMAN SUSDAT
PubChem 10374536
ChemSpider 8549979.0