Keyword(s): Human Metabolites
Molecule Category Free-form
UNII H2T74NH652
EPA CompTox DTXSID90157279

Structure

InChI Key KFTUNOVZJWIKFX-UHFFFAOYSA-N
Smiles BrC(Br)C(=O)c1ccc(Br)cc1
InChI
InChI=1S/C8H5Br3O/c9-6-3-1-5(2-4-6)7(12)8(10)11/h1-4,8H

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H5Br3O1
Molecular Weight 353.79
AlogP 3.75
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 17.07
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 13195-79-4
NORMAN SUSDAT
FDA SRS H2T74NH652
PubChem 25776
ChemSpider 24014.0