Marvin  11210623382D          

 12 12  0  0  0  0            999 V2000
    0.0000    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0312    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.0312    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4 12  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <ID>
CHEBI:1395

> <NAME>
3,5-dibromo-4-hydroxybenzoic acid

> <DEFINITION>
A monohydroxybenzoic acid that is p-salicylic acid with bromo- substituents at C-3 and C-5 of the benzene ring.

> <STAR>
3

> <SYNONYM>
DiBrHBz; bromoxynylbenzoic acid; acide dibromo-3,5 hydroxy-4-benzoique; 3,5-dibromo-p-salicylic acid; 3,5-Dibrom-4-hydroxy-benzoesaeure

> <IUPAC_NAME>
3,5-dibromo-4-hydroxybenzoic acid

> <FORMULA>
C7H4Br2O3

> <MASS>
295.91286

> <MONOISOTOPIC_MASS>
293.85272

> <CHARGE>
0

> <SMILES>
OC(=O)c1cc(Br)c(O)c(Br)c1

> <INCHI>
InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)

> <INCHIKEY>
PHWAJJWKNLWZGJ-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
3337-62-0

> <REAXYS_REGISTRY_NUMBER>
2416147

> <CHEMIDPLUS>
3337-62-0

> <KEGG_COMPOUND_ACCESSION>
C03925

> <NIST_CHEMISTRY_WEBBOOK>
3337-62-0

> <PUBMED_CITATION>
15589368

$$$$