Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60881352

Structure

InChI Key JWSKHORSAVUYNT-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)Cl
InChI
InChI=1S/C9HCl5F12O2/c10-3(17,2(15,16)1(27)28)6(20,21)4(11,18)7(22,23)5(12,19)8(24,25)9(13,14)26/h(H,27,28)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H1Cl5F12O2
Molecular Weight 543.82
AlogP 6.43
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 37.3
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 53281-25-7
NORMAN SUSDAT