Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70467621

Structure

InChI Key XAFPBWJMFWANOI-UHFFFAOYSA-N
Smiles COc1ccc2c(c1)C(=O)OC(=O)C2(C)C
InChI
InChI=1S/C12H12O4/c1-12(2)9-5-4-7(15-3)6-8(9)10(13)16-11(12)14/h4-6H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H12O4
Molecular Weight 220.07
AlogP 1.67
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 1.0
Polar Surface Area 52.6
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 55974-25-9
NORMAN SUSDAT
PubChem 11499529
ChemSpider 9674331.0