Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5JVN5HGD7S
EPA CompTox DTXSID4041783

Structure

InChI Key KGKGSIUWJCAFPX-UHFFFAOYSA-N
Smiles NC(=S)c1c(Cl)cccc1Cl
InChI
InChI=1S/C7H5Cl2NS/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H5Cl2N1S1
Molecular Weight 204.95
AlogP 3.25
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 23.85
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 1918-13-4
NORMAN SUSDAT
FDA SRS 5JVN5HGD7S
PubChem 2734819
ChemSpider 2016563.0