Keyword(s): Human Metabolites
Molecule Category Free-form
UNII N1WO3Y4M54
EPA CompTox DTXSID7063893

Structure

InChI Key KPHKQJNWBUZGCV-UHFFFAOYSA-N
Smiles COc1ccc(cc1)C(=O)Oc1ccccc1C(=O)C
InChI
InChI=1S/C16H14O4/c1-11(17)14-5-3-4-6-15(14)20-16(18)12-7-9-13(19-2)10-8-12/h3-10H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H14O4
Molecular Weight 270.09
AlogP 3.12
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 52.6
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 5445-86-3
NORMAN SUSDAT
FDA SRS N1WO3Y4M54
PubChem 79522
ChemSpider 71832.0