Keyword(s): Human Metabolites
Molecule Category Free-form
UNII AQ7Y99R8H3
EPA CompTox DTXSID50189773

Structure

InChI Key QDZGJGWDGLHVNK-UHFFFAOYSA-N
Smiles Clc1nc2c(s1)cc(Cl)cc2
InChI
InChI=1S/C7H3Cl2NS/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H3Cl2N1S1
Molecular Weight 202.94
AlogP 3.6
Hydrogen Bond Acceptor 2.0
Polar Surface Area 12.89
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 3622-23-9
NORMAN SUSDAT
FDA SRS AQ7Y99R8H3
PubChem 77176
ChemSpider 69609.0