Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 96C2WU8832
EPA CompTox DTXSID3039400

Structure

InChI Key KZCBXHSWMMIEQU-UHFFFAOYSA-N
Smiles OC(=O)c1c(Cl)c(Cl)c(C(O)=O)c(Cl)c1Cl
InChI
InChI=1S/C8H2Cl4O4/c9-3-1(7(13)14)4(10)6(12)2(5(3)11)8(15)16/h(H,13,14)(H,15,16)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H2Cl4O4
Molecular Weight 301.87
AlogP 3.7
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 74.6
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 2136-79-0
NORMAN SUSDAT
FDA SRS 96C2WU8832
PubChem 16493
ChemSpider 15635.0