Keyword(s): Human Metabolites
Molecule Category Free-form
UNII JX69068G2R
EPA CompTox DTXSID7041960

Structure

InChI Key SSDZRWBPFCFZGB-UHFFFAOYSA-N
Smiles ClC(Cl)(Cl)C(=O)OCCOC(=O)C(Cl)(Cl)Cl
InChI
InChI=1S/C6H4Cl6O4/c7-5(8,9)3(13)15-1-2-16-4(14)6(10,11)12/h1-2H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H4Cl6O4
Molecular Weight 349.82
AlogP 2.81
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 52.6
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 2514-53-6
NORMAN SUSDAT
FDA SRS JX69068G2R
PubChem 17284
ChemSpider 16356.0