Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00881356

Structure

InChI Key RRGASYCLEKMGFM-UHFFFAOYSA-N
Smiles OC(=O)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)Cl
InChI
InChI=1S/C11HCl6F15O2/c12-3(20,2(18,19)1(33)34)7(24,25)4(13,21)8(26,27)5(14,22)9(28,29)6(15,23)10(30,31)11(16,17)32/h(H,33,34)

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H1Cl6F15O2
Molecular Weight 659.79
AlogP 7.97
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 37.3
Heavy Atoms 34.0

Cross References

Resources Reference
CAS NUMBER 53281-37-1
NORMAN SUSDAT