Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70932763

Structure

InChI Key WOXNPCZHWXVOKK-UHFFFAOYSA-N
Smiles N#CSC1=CC(Cl)=C(O)C(Cl)=C1
InChI
InChI=1/C7H3Cl2NOS/c8-5-1-4(12-3-10)2-6(9)7(5)11/h1-2,11H

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H3Cl2NOS
Molecular Weight 218.93
AlogP 3.27
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 44.02
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 14611-70-2
NORMAN SUSDAT
PubChem 10889420