Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7068213

Structure

InChI Key PJGXOGKIVAJFTE-UHFFFAOYSA-N
Smiles COc1cc(ccc1)C(=O)C(=O)c1cc(OC)ccc1
InChI
InChI=1S/C16H14O4/c1-19-13-7-3-5-11(9-13)15(17)16(18)12-6-4-8-14(10-12)20-2/h3-10H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H14O4
Molecular Weight 270.09
AlogP 2.77
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 52.6
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 40101-17-5
NORMAN SUSDAT
PubChem 123493
ChemSpider 110088.0