Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8CTH9J8QBV
EPA CompTox DTXSID50234575

Structure

InChI Key CZKFUVLVALZBLH-UHFFFAOYSA-N
Smiles Clc1cc(Oc2nc3c(s2)cccc3Cl)cc(Cl)c1
InChI
InChI=1S/C13H6Cl3NOS/c14-7-4-8(15)6-9(5-7)18-13-17-12-10(16)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 85391-68-0
NORMAN SUSDAT
FDA SRS 8CTH9J8QBV
PubChem 3020652
ChemSpider 2287488.0