Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 789MD6GU47
EPA CompTox DTXSID8063179

Structure

InChI Key KFZFLPQFBYUOHV-UHFFFAOYSA-N
Smiles COc1cc(OC)c(C(=O)c2ccccc2)c(OC)c1
InChI
InChI=1S/C16H16O4/c1-18-12-9-13(19-2)15(14(10-12)20-3)16(17)11-7-5-4-6-8-11/h4-10H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H16O4
Molecular Weight 272.1
AlogP 2.94
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 44.76
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 3770-80-7
NORMAN SUSDAT
FDA SRS 789MD6GU47
PubChem 77387
ChemSpider 69800.0