Keyword(s): Human Metabolites
Molecule Category Free-form
UNII X6L2QD5JL2
EPA CompTox DTXSID10192687

Structure

InChI Key NKVPWNHIBCRAPO-UHFFFAOYSA-N
Smiles Clc1cccc2c1nc(Oc1ccccc1)s2
InChI
InChI=1S/C13H8ClNOS/c14-10-7-4-8-11-12(10)15-13(17-11)16-9-5-2-1-3-6-9/h1-8H

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H8Cl1N1O1S1
Molecular Weight 261.0
AlogP 4.74
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 22.12
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 39572-08-2
NORMAN SUSDAT
FDA SRS X6L2QD5JL2
PubChem 3016091
ChemSpider 2284095.0