Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40192458

Structure

InChI Key MBFOZAKOORJAMK-UHFFFAOYSA-N
Smiles Clc1cccc2c1[nH]c(=O)s2
InChI
InChI=1S/C7H4ClNOS/c8-4-2-1-3-5-6(4)9-7(10)11-5/h1-3H,(H,9,10)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H4Cl1N1O1S1
Molecular Weight 184.97
AlogP 2.66
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Polar Surface Area 33.12
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 39205-62-4
NORMAN SUSDAT
PubChem 94494
ChemSpider 85272.0