Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4069715

Structure

InChI Key PFIQGSKJYVDGCX-UHFFFAOYSA-N
Smiles BrC(Br)(Br)c1nnc(s1)C(Br)(Br)Br
InChI
InChI=1S/C4Br6N2S/c5-3(6,7)1-11-12-2(13-1)4(8,9)10

Physicochemical Descriptors

Property Name Value
Molecular Formula C4Br6N2S1
Molecular Weight 581.49
AlogP 5.13
Hydrogen Bond Acceptor 3.0
Polar Surface Area 25.78
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 63140-62-5
NORMAN SUSDAT
PubChem 113065
ChemSpider 101338.0