Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 66B1G5582O
EPA CompTox DTXSID0041771

Structure

InChI Key JKVBWACRUUUEAR-UHFFFAOYSA-N
Smiles Clc1ccc(SN=Nc2cc(Cl)c(Cl)cc2Cl)cc1
InChI
InChI=1S/C12H6Cl4N2S/c13-7-1-3-8(4-2-7)19-18-17-12-6-10(15)9(14)5-11(12)16/h1-6H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H6Cl4N2S1
Molecular Weight 349.9
AlogP 7.09
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 24.72
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 2274-74-0
NORMAN SUSDAT
FDA SRS 66B1G5582O