Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 850D90YJN3
EPA CompTox DTXSID90174986

Structure

InChI Key RJCJVIFSIXKSAH-UHFFFAOYSA-N
Smiles COc1ccc(cc1)c1c(OC)c(=O)c2c(o1)cc(O)cc2O
InChI
InChI=1S/C17H14O6/c1-21-11-5-3-9(4-6-11)16-17(22-2)15(20)14-12(19)7-10(18)8-13(14)23-16/h3-8,18-19H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H14O6
Molecular Weight 314.08
AlogP 2.89
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 89.13
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 20869-95-8
NORMAN SUSDAT
FDA SRS 850D90YJN3
PubChem 5352001
ChemSpider 4508982.0