Keyword(s): Human Metabolites
Molecule Category Free-form
UNII YQG3DWD3C8
EPA CompTox DTXSID40197206

Structure

InChI Key SEJHPENBJIHBLA-UHFFFAOYSA-N
Smiles COC(=O)c1cc(Cl)c(OCCOc2c(Cl)cc(cc2Cl)C(=O)OC)c(Cl)c1
InChI
InChI=1S/C18H14Cl4O6/c1-25-17(23)9-5-11(19)15(12(20)6-9)27-3-4-28-16-13(21)7-10(8-14(16)22)18(24)26-2/h5-8H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H14Cl4O6
Molecular Weight 465.95
AlogP 5.33
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 7.0
Polar Surface Area 71.06
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 47593-10-2
NORMAN SUSDAT
FDA SRS YQG3DWD3C8
PubChem 6452094
ChemSpider 4954535.0