Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2066147

Structure

InChI Key DWWMSEANWMWMCB-UHFFFAOYSA-N
Smiles BrC(Br)(Br)S(=O)(=O)c1ccccc1
InChI
InChI=1S/C7H5Br3O2S/c8-7(9,10)13(11,12)6-4-2-1-3-5-6/h1-5H

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H5Br3O2S1
Molecular Weight 389.76
AlogP 3.26
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 34.14
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 17025-47-7
NORMAN SUSDAT
PubChem 86912
ChemSpider 78406.0