Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Y34M36GC3V
EPA CompTox DTXSID90234574

Structure

InChI Key WVZBHTIDWMGRPP-UHFFFAOYSA-N
Smiles Clc1cccc2c1nc(Oc1cc(Cl)c(Cl)cc1)s2
InChI
InChI=1S/C13H6Cl3NOS/c14-8-5-4-7(6-10(8)16)18-13-17-12-9(15)2-1-3-11(12)19-13/h1-6H

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H6Cl3N1O1S1
Molecular Weight 328.92
AlogP 6.05
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 22.12
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 85391-67-9
NORMAN SUSDAT
FDA SRS Y34M36GC3V
PubChem 308391
ChemSpider 272624.0