17 18  0  0  0  0  0  0  0  0999 V2000
   15.2600  -15.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2600  -17.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4724  -18.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6849  -17.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6849  -15.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4724  -15.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9160  -15.2490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1212  -15.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1216  -17.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3342  -18.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5465  -17.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5460  -15.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3334  -15.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3332  -13.8601    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   23.7547  -18.0560    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   14.0476  -18.0600    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   18.9160  -18.0710    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0     0  0
  2  3  1  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  1  6  1  0     0  0
  5  7  1  0     0  0
  7  8  1  0     0  0
  8  9  2  0     0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
 11 12  1  0     0  0
 12 13  2  0     0  0
  8 13  1  0     0  0
 13 14  1  0     0  0
 11 15  1  0     0  0
  2 16  1  0     0  0
  4 17  1  0     0  0
M  END
> <ID>
CHEBI:81584

> <NAME>
2,2',4,4'-Tetrabromodiphenyl ether

> <STAR>
2

> <SYNONYM>
PBDE-47; PBDE 47; Dibromophenyl ether; BDE 47; 2,4-dibromo-1-(2,4-dibromophenoxy)benzene; 2,2'4,4'-Tetrabromodiphenyl ether; 2,2',4,4'-Tetrabromodiphenyl ether; 2,2',4,4'-TetraBDE; 1,1'-Oxybis[2,4-dibromobenzene], 9CI; 1,1'-Oxybis(2,4-dibromobenzene); 1,1'-Oxybis(2,4-dibromo-Benzene

> <FORMULA>
C12H6Br4O

> <MASS>
485.79100

> <MONOISOTOPIC_MASS>
481.71522

> <CHARGE>
0

> <SMILES>
Brc1ccc(Oc2ccc(Br)cc2Br)c(Br)c1

> <INCHI>
InChI=1S/C12H6Br4O/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6H

> <INCHIKEY>
XYBSIYMGXVUVGY-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
5436-43-1

> <KEGG_COMPOUND_ACCESSION>
C18205

> <PUBMED_CITATION>
17937301; 19539352; 21237513; 22885218; 23014954

$$$$