Keyword(s): Human Metabolites
Molecule Category Free-form
UNII DFC2HB4I0K
EPA CompTox DTXSID6041973

Structure

InChI Key SPJOZZSIXXJYBT-UHFFFAOYSA-N
Smiles Clc1ccc(OS(=O)(=O)c2ccccc2)cc1
InChI
InChI=1S/C12H9ClO3S/c13-10-6-8-11(9-7-10)16-17(14,15)12-4-2-1-3-5-12/h1-9H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H9Cl1O3S1
Molecular Weight 268.0
AlogP 3.11
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 43.37
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 80-38-6
NORMAN SUSDAT
FDA SRS DFC2HB4I0K
PubChem 6636
ChemSpider 6384.0