Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50201545

Structure

InChI Key MMRCXPIWRDKMHH-UHFFFAOYSA-N
Smiles COC(=O)c1cc(Cl)c(OCCOc2c(Cl)cc(cc2)C(=O)OC)cc1
InChI
InChI=1S/C18H16Cl2O6/c1-23-17(21)11-3-5-15(13(19)9-11)25-7-8-26-16-6-4-12(10-14(16)20)18(22)24-2/h3-6,9-10H,7-8H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H16Cl2O6
Molecular Weight 398.03
AlogP 4.02
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 7.0
Polar Surface Area 71.06
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 53384-42-2
NORMAN SUSDAT
PubChem 104482
ChemSpider 94327.0