Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70881984

Structure

InChI Key CIZUOSOWGOENRE-UHFFFAOYSA-N
Smiles CC(F)(F)C(F)(F)C(F)(F)CCSSCCC(F)(F)C(F)(F)C(C)(F)F
InChI
InChI=1S/C12H14F12S2/c1-7(13,14)11(21,22)9(17,18)3-5-25-26-6-4-10(19,20)12(23,24)8(2,15)16/h3-6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H14F12S2
Molecular Weight 450.03
AlogP 7.0
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 11.0
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 118400-71-8
NORMAN SUSDAT
PubChem 3086586
ChemSpider 2343174.0