Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8070623

Structure

InChI Key QOPVBVXFXFHNSO-UHFFFAOYSA-N
Smiles COC(=O)c1ccc2c(c1)C(=O)c1ccc(cc21)C(=O)OC
InChI
InChI=1S/C17H12O5/c1-21-16(19)9-4-6-12-13(7-9)11-5-3-10(17(20)22-2)8-14(11)15(12)18/h3-8H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H12O5
Molecular Weight 296.07
AlogP 2.47
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 2.0
Polar Surface Area 69.67
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 67801-54-1
NORMAN SUSDAT
PubChem 105656
ChemSpider 93312.0