Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7NVM546U2M
EPA CompTox DTXSID9042259

Structure

InChI Key OFCFYWOKHPOXKF-UHFFFAOYSA-N
Smiles Clc1ccc(cc1)S(=O)(=O)c1ccccc1
InChI
InChI=1S/C12H9ClO2S/c13-10-6-8-12(9-7-10)16(14,15)11-4-2-1-3-5-11/h1-9H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H9Cl1O2S1
Molecular Weight 252.0
AlogP 3.17
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 34.14
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 80-00-2
NORMAN SUSDAT
FDA SRS 7NVM546U2M
PubChem 6621
ChemSpider 6369.0