Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50948009

Structure

InChI Key YKHFWFMWXBZUHK-UHFFFAOYSA-N
Smiles ClC=1C=CC=2N=C(SC2C1Cl)N
InChI
InChI=1/C7H4Cl2N2S/c8-3-1-2-4-6(5(3)9)12-7(10)11-4/h1-2H,(H2,10,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H4Cl2N2S
Molecular Weight 217.95
AlogP 3.02
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Polar Surface Area 39.64
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 25150-27-0
NORMAN SUSDAT
PubChem 91300