Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2Q28U6BR6A
EPA CompTox DTXSID10212197

Structure

InChI Key FCMLONIWOAGZJX-UHFFFAOYSA-N
Smiles CSc1nc(Cl)cc(Cl)n1
InChI
InChI=1S/C5H4Cl2N2S/c1-10-5-8-3(6)2-4(7)9-5/h2H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H4Cl2N2S1
Molecular Weight 193.95
AlogP 2.51
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 25.78
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 6299-25-8
NORMAN SUSDAT
FDA SRS 2Q28U6BR6A
PubChem 80531
ChemSpider 2458.0