Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8065587

Structure

InChI Key MWPZLWRHHPWTFS-UHFFFAOYSA-N
Smiles CSc1nc(Cl)nc(Cl)n1
InChI
InChI=1S/C4H3Cl2N3S/c1-10-4-8-2(5)7-3(6)9-4/h1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H3Cl2N3S1
Molecular Weight 194.94
AlogP 1.9
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 1.0
Polar Surface Area 38.67
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 13705-05-0
NORMAN SUSDAT
PubChem 26202
ChemSpider 24413.0