Keyword(s): Human Metabolites
Molecule Category Free-form
UNII BPF7CY3CW7
EPA CompTox DTXSID30186381

Structure

InChI Key YLJYVKLZVHWUCT-UHFFFAOYSA-N
Smiles CC(C)(C)c1cc2c(cc1)C(=O)OC2=O
InChI
InChI=1S/C12H12O3/c1-12(2,3)7-4-5-8-9(6-7)11(14)15-10(8)13/h4-6H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H12O3
Molecular Weight 204.08
AlogP 2.29
Hydrogen Bond Acceptor 3.0
Polar Surface Area 43.37
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 32703-79-0
NORMAN SUSDAT
FDA SRS BPF7CY3CW7
PubChem 122930
ChemSpider 109575.0