Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70913552

Structure

InChI Key HRRTVPCKXPJNNB-UHFFFAOYSA-N
Smiles O=C(OCC1OC1)C2=C(C(=O)OCC3OC3)C(Cl)C(Cl)C(Cl)C2Cl
InChI
InChI=1/C14H14Cl4O6/c15-9-7(13(19)23-3-5-1-21-5)8(10(16)12(18)11(9)17)14(20)24-4-6-2-22-6/h5-6,9-12H,1-4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H14Cl4O6
Molecular Weight 417.95
AlogP 1.61
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 6.0
Polar Surface Area 77.66
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 97890-16-9
NORMAN SUSDAT
PubChem 113466