Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20188218

Structure

InChI Key FJLFSYRGFJDJMQ-UHFFFAOYSA-N
Smiles CS(=O)(=O)c1ccc(Br)cc1
InChI
InChI=1S/C7H7BrO2S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H7Br1O2S1
Molecular Weight 233.94
AlogP 1.85
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 34.14
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 3466-32-8
NORMAN SUSDAT
PubChem 77014
ChemSpider 69460.0