Keyword(s): Human Metabolites
Molecule Category Free-form
UNII END6EW7UYT
EPA CompTox DTXSID6066076

Structure

InChI Key NUTRHYYFCDEALP-UHFFFAOYSA-N
Smiles OC(=O)c1cc(O)c(Br)c(O)c1
InChI
InChI=1S/C7H5BrO4/c8-6-4(9)1-3(7(11)12)2-5(6)10/h1-2,9-10H,(H,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H5Br1O4
Molecular Weight 231.94
AlogP 1.56
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 77.76
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 16534-12-6
NORMAN SUSDAT
FDA SRS END6EW7UYT
PubChem 86023
ChemSpider 77604.0