Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50456811

Structure

InChI Key KYWRZLCFDFEWBI-UHFFFAOYSA-N
Smiles Nc1c(SSc2c(N)n(nc2C#N)-c2c(Cl)cc(cc2Cl)C(F)(F)F)c(nn1-c1c(Cl)cc(cc1Cl)C(F)(F)F)C#N
InChI
InChI=1S/C22H8Cl4F6N8S2/c23-9-1-7(21(27,28)29)2-10(24)15(9)39-19(35)17(13(5-33)37-39)41-42-18-14(6-34)38-40(20(18)36)16-11(25)3-8(4-12(16)26)22(30,31)32/h1-4H,35-36H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H8Cl4F6N8S2
Molecular Weight 701.9
AlogP 8.42
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 135.26
Heavy Atoms 42.0

Cross References

Resources Reference
CAS NUMBER 130755-46-3
NORMAN SUSDAT
PubChem 11146906
ChemSpider 9322015.0