Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60179160

Structure

InChI Key QRFTXHFUNIFHST-UHFFFAOYSA-N
Smiles Brc1c2C(=O)NC(=O)c2c(Br)c(Br)c1Br
InChI
InChI=1S/C8HBr4NO2/c9-3-1-2(8(15)13-7(1)14)4(10)6(12)5(3)11/h(H,13,14,15)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H1Br4N1O2
Molecular Weight 458.67
AlogP 4.2
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Polar Surface Area 49.66
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 24407-32-7
NORMAN SUSDAT
PubChem 90490
ChemSpider 81700.0