Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70195598

Structure

InChI Key PFSDZNASIFXROJ-UHFFFAOYSA-N
Smiles FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCSSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI
InChI=1S/C20H8F34S2/c21-5(22,7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)17(45,46)19(49,50)51)1-3-55-56-4-2-6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(43,44)18(47,48)20(52,53)54/h1-4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H8F34S2
Molecular Weight 957.95
AlogP 13.17
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 19.0
Heavy Atoms 56.0

Cross References

Resources Reference
CAS NUMBER 42977-21-9
NORMAN SUSDAT
PubChem 3016400
ChemSpider 2284348.0