Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80163687

Structure

InChI Key CJVFJZNWXDFXHF-UHFFFAOYSA-N
Smiles CCOC(=O)c1cc(=O)c2c(o1)cccc2
InChI
InChI=1S/C12H10O4/c1-2-15-12(14)11-7-9(13)8-5-3-4-6-10(8)16-11/h3-7H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H10O4
Molecular Weight 218.06
AlogP 1.97
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 56.51
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 14736-31-3
NORMAN SUSDAT
PubChem 26861
ChemSpider 25021.0