Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50869644

Structure

InChI Key FQXWEKADCSXYOC-UHFFFAOYSA-N
Smiles FC(F)(F)c2cc(Cl)c(n1nc(C#N)c(SC(F)(F)F)c1N)c(Cl)c2
InChI
InChI=1S/C12H4Cl2F6N4S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)25-12(18,19)20/h1-2H,22H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H4Cl2F6N4S1
Molecular Weight 419.94
AlogP 5.26
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 67.63
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 120067-83-6
NORMAN SUSDAT
PubChem 9953940
ChemSpider 8129550.0