Keyword(s): Human Metabolites
Molecule Category Free-form
UNII YS445V69T6
EPA CompTox DTXSID80233692

Structure

InChI Key KIXCOZQZWVZDBV-UHFFFAOYSA-N
Smiles Clc1cccc2c1nc(Oc1c(Cl)c(Cl)ccc1)s2
InChI
InChI=1S/C13H6Cl3NOS/c14-7-3-1-5-9(11(7)16)18-13-17-12-8(15)4-2-6-10(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 84696-66-2
NORMAN SUSDAT
FDA SRS YS445V69T6
PubChem 3020051
ChemSpider 2287062.0