Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70171059

Structure

InChI Key CPCPHNWWTJLXKQ-UHFFFAOYSA-N
Smiles COc1cc(cc(OC)c1OC)c1cc(=O)c2c(o1)cc(O)cc2O
InChI
InChI=1S/C18H16O7/c1-22-15-4-9(5-16(23-2)18(15)24-3)13-8-12(21)17-11(20)6-10(19)7-14(17)25-13/h4-8,19-20H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H16O7
Molecular Weight 344.09
AlogP 2.9
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 98.36
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 18103-42-9
NORMAN SUSDAT
PubChem 5379265
ChemSpider 4527900.0