Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20881318

Structure

InChI Key XIEKHWZMGUGSHG-UHFFFAOYSA-N
Smiles FC(F)(Cl)C(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)C(=O)OOC(=O)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)Cl
InChI
InChI=1S/C12Cl6F16O4/c13-5(23,9(27,28)7(15,25)11(17,31)32)3(19,20)1(35)37-38-2(36)4(21,22)6(14,24)10(29,30)8(16,26)12(18,33)34

Physicochemical Descriptors

Property Name Value
Molecular Formula C12Cl6F16O4
Molecular Weight 721.77
AlogP 7.81
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 10.0
Polar Surface Area 52.6
Heavy Atoms 38.0

Cross References

Resources Reference
CAS NUMBER 28285-49-6
NORMAN SUSDAT
PubChem 21315349