Keyword(s): Human Metabolites
Molecule Category Free-form
UNII S477Z6NJL6
EPA CompTox DTXSID30227122

Structure

InChI Key RNKRITYZKXPFGM-UHFFFAOYSA-N
Smiles Oc1csc2c(Cl)c(Cl)c(Cl)cc12
InChI
InChI=1S/C8H3Cl3OS/c9-4-1-3-5(12)2-13-8(3)7(11)6(4)10/h1-2,12H

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H3Cl3O1S1
Molecular Weight 251.9
AlogP 4.57
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Polar Surface Area 20.23
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 76261-45-5
NORMAN SUSDAT
FDA SRS S477Z6NJL6
PubChem 20574807
ChemSpider 15195455.0