Keyword(s): Human Metabolites
Molecule Category Free-form
UNII T5JO5UA21H
EPA CompTox DTXSID3062869

Structure

InChI Key BFBZHSOXKROMBG-UHFFFAOYSA-N
Smiles OC(=O)c1c(O)c(Br)cc(Br)c1
InChI
InChI=1S/C7H4Br2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H4Br2O3
Molecular Weight 293.85
AlogP 2.62
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 57.53
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 3147-55-5
NORMAN SUSDAT
FDA SRS T5JO5UA21H
PubChem 18464
ChemSpider 17440.0