Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10189350

Structure

InChI Key QRADPXNAURXMSB-UHFFFAOYSA-N
Smiles BrN1C(=O)c2c(cccc2)S1(=O)=O
InChI
InChI=1S/C7H4BrNO3S/c8-9-7(10)5-3-1-2-4-6(5)13(9,11)12/h1-4H

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H4Br1N1O3S1
Molecular Weight 260.91
AlogP 1.14
Hydrogen Bond Acceptor 3.0
Polar Surface Area 54.45
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 35812-01-2
NORMAN SUSDAT
PubChem 64791
ChemSpider 58324.0