Keyword(s): Human Metabolites
Molecule Category Free-form
UNII AL6IIX5WZY
EPA CompTox DTXSID30209862

Structure

InChI Key SQQKOTVDGCJJKI-UHFFFAOYSA-N
Smiles OC(=O)c1c(Br)ccc(Br)c1
InChI
InChI=1S/C7H4Br2O2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H4Br2O2
Molecular Weight 277.86
AlogP 2.91
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 37.3
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 610-71-9
NORMAN SUSDAT
FDA SRS AL6IIX5WZY
PubChem 11891
ChemSpider 11398.0