Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20230761

Structure

InChI Key ANKQOBXQEHGUJT-UHFFFAOYSA-N
Smiles CC1(C)CC(=O)C=C(O1)C(=O)[O-]
InChI
InChI=1S/C8H10O4/c1-8(2)4-5(9)3-6(12-8)7(10)11/h3H,4H2,1-2H3,(H,10,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H10O4
Molecular Weight 170.06
AlogP 0.72
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 63.6
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 80866-93-9
NORMAN SUSDAT
PubChem 198592
ChemSpider 171888.0