Keyword(s): Human Metabolites
Molecule Category Free-form
UNII NS6YPK3N9R
EPA CompTox DTXSID9071557

Structure

InChI Key QPGYGIVRJIICGZ-UHFFFAOYSA-N
Smiles Brc1c(Br)c(Br)c(Br)c2c1C(=O)OS2(=O)=O
InChI
InChI=1S/C7Br4O4S/c8-2-1-6(5(11)4(10)3(2)9)16(13,14)15-7(1)12

Physicochemical Descriptors

Property Name Value
Molecular Formula C7Br4O4S1
Molecular Weight 495.63
AlogP 3.6
Hydrogen Bond Acceptor 4.0
Polar Surface Area 60.44
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 68460-01-5
NORMAN SUSDAT
FDA SRS NS6YPK3N9R
PubChem 110335
ChemSpider 96581.0