Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3069013

Structure

InChI Key ITTJRGPCQAAFGL-UHFFFAOYSA-N
Smiles COC(=O)c1ccc(COC(=O)c2ccc(cc2)C(=O)OC)cc1
InChI
InChI=1S/C18H16O6/c1-22-16(19)13-5-3-12(4-6-13)11-24-18(21)15-9-7-14(8-10-15)17(20)23-2/h3-10H,11H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H16O6
Molecular Weight 328.09
AlogP 2.62
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 5.0
Polar Surface Area 78.9
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 55334-51-5
NORMAN SUSDAT
PubChem 108695
ChemSpider 97737.0