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Showing metabocard for 2,2',4,4',5,6'-Hexabromodiphenyl ether (HMDB0037526)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:46:38 UTC
Update Date2022-03-07 02:55:22 UTC
HMDB IDHMDB0037526
Secondary Accession Numbers
  • HMDB37526
Metabolite Identification
Common Name2,2',4,4',5,6'-Hexabromodiphenyl ether
Description2,2',4,4',5,6'-Hexabromodiphenyl ether, also known as pbde 154 or BDE-175, belongs to the class of organic compounds known as bromodiphenyl ethers. Bromodiphenyl ethers are compounds that contain two benzene groups linked to each other via an ether bond, and where at least one ring is substituted with a bromo group. Based on a literature review a significant number of articles have been published on 2,2',4,4',5,6'-Hexabromodiphenyl ether.
Structure
Data?1563863045
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037526 (2,2',4,4',5,6'-Hexabromodiphenyl ether)


  Mrv0541 02241208072D          

 19 20  0  0  0  0            999 V2000
   -1.2310    0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556    0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4680   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556   -0.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2310   -0.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8213   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035   -0.0014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8282   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378   -0.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584   -0.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584    0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378    0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8213    1.4267    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8282    1.4267    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2927   -0.0014    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.2927   -0.0014    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4680   -1.4267    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8213   -1.4267    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
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3D MOL for HMDB0037526 (2,2',4,4',5,6'-Hexabromodiphenyl ether)

HMDB0037526
     RDKit          3D
2,2',4,4',5,6'-Hexabromodiphenyl ether
 23 24  0  0  0  0  0  0  0  0999 V2000
   -5.5015    1.1549   -0.2244 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7826    0.3988    0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1496    0.5550    1.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9054    0.0264    1.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0826    0.2848    3.2665 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2343   -0.6932    0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0205   -1.2439    0.8083 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977   -0.5639    0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487    0.7055    0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4724    1.2946   -0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5824    3.0808   -0.8942 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    0.6595    0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3620    1.4810   -0.2554 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5968   -0.6228    0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3817   -1.2166    0.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4101   -3.0000    1.5079 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8452   -0.8634   -0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9803   -1.8565   -2.0381 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1027   -0.3228   -0.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6720    1.1227    2.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340    1.2211   -0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5225   -1.1252    0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5486   -0.4769   -1.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
  6 17  1  0
 17 18  1  0
 17 19  2  0
 19  2  1  0
 15  8  1  0
  3 20  1  0
  9 21  1  0
 14 22  1  0
 19 23  1  0
M  END
Download

3D SDF for HMDB0037526 (2,2',4,4',5,6'-Hexabromodiphenyl ether)


  Mrv0541 02241208072D          

 19 20  0  0  0  0            999 V2000
   -1.2310    0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556    0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4680   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556   -0.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2310   -0.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8213   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035   -0.0014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8282   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378   -0.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584   -0.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584    0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378    0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8213    1.4267    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8282    1.4267    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2927   -0.0014    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.2927   -0.0014    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4680   -1.4267    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8213   -1.4267    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037526

> <DATABASE_NAME>
hmdb

> <SMILES>
BrC1=CC(Br)=C(OC2=CC(Br)=C(Br)C=C2Br)C(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Br6O/c13-5-1-9(17)12(10(18)2-5)19-11-4-7(15)6(14)3-8(11)16/h1-4H

> <INCHI_KEY>
VHNPZYZQKWIWOD-UHFFFAOYSA-N

> <FORMULA>
C12H4Br6O

> <MOLECULAR_WEIGHT>
643.584

> <EXACT_MASS>
637.536240632

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
38.5438353865011

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,5-tribromo-2-(2,4,5-tribromophenoxy)benzene

> <ALOGPS_LOGP>
6.96

> <JCHEM_LOGP>
8.086048751

> <ALOGPS_LOGS>
-6.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.307594352135641

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
98.03560000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.37e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,5-tribromo-2-(2,4,5-tribromophenoxy)benzene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0037526 (2,2',4,4',5,6'-Hexabromodiphenyl ether)

HMDB0037526
     RDKit          3D
2,2',4,4',5,6'-Hexabromodiphenyl ether
 23 24  0  0  0  0  0  0  0  0999 V2000
   -5.5015    1.1549   -0.2244 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7826    0.3988    0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1496    0.5550    1.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9054    0.0264    1.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0826    0.2848    3.2665 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2343   -0.6932    0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0205   -1.2439    0.8083 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977   -0.5639    0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487    0.7055    0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4724    1.2946   -0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5824    3.0808   -0.8942 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    0.6595    0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3620    1.4810   -0.2554 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5968   -0.6228    0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3817   -1.2166    0.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4101   -3.0000    1.5079 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8452   -0.8634   -0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9803   -1.8565   -2.0381 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1027   -0.3228   -0.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6720    1.1227    2.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340    1.2211   -0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5225   -1.1252    0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5486   -0.4769   -1.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
  6 17  1  0
 17 18  1  0
 17 19  2  0
 19  2  1  0
 15  8  1  0
  3 20  1  0
  9 21  1  0
 14 22  1  0
 19 23  1  0
M  END
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PDB for HMDB0037526 (2,2',4,4',5,6'-Hexabromodiphenyl ether)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -2.298   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.837   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.607  -0.003   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.837  -1.339   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.298  -1.339   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.533  -0.003   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.007  -0.003   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.546  -0.003   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.311  -1.339   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.842  -1.339   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.607  -0.003   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.842   1.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.311   1.334   0.000  0.00  0.00           C+0
HETATM   14 Br   UNK     0      -1.533   2.663   0.000  0.00  0.00          Br+0
HETATM   15 Br   UNK     0       1.546   2.663   0.000  0.00  0.00          Br+0
HETATM   16 Br   UNK     0      -6.146  -0.003   0.000  0.00  0.00          Br+0
HETATM   17 Br   UNK     0       6.146  -0.003   0.000  0.00  0.00          Br+0
HETATM   18 Br   UNK     0       4.607  -2.663   0.000  0.00  0.00          Br+0
HETATM   19 Br   UNK     0      -1.533  -2.663   0.000  0.00  0.00          Br+0
CONECT    1    2    6   14                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   16                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   19                                                  
CONECT    6    1    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   18                                                  
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13    8   12   15                                                  
CONECT   14    1                                                            
CONECT   15   13                                                            
CONECT   16    3                                                            
CONECT   17   11                                                            
CONECT   18   10                                                            
CONECT   19    5                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END
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3D PDB for HMDB0037526 (2,2',4,4',5,6'-Hexabromodiphenyl ether)

COMPND    HMDB0037526
HETATM    1 BR1  UNL     1      -5.502   1.155  -0.224  1.00  0.00          BR  
HETATM    2  C1  UNL     1      -3.783   0.399   0.073  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.150   0.555   1.286  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.905   0.026   1.549  1.00  0.00           C  
HETATM    5 BR2  UNL     1      -1.083   0.285   3.267  1.00  0.00          BR  
HETATM    6  C4  UNL     1      -1.234  -0.693   0.588  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.020  -1.244   0.808  1.00  0.00           O  
HETATM    8  C5  UNL     1       1.198  -0.564   0.542  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.249   0.705   0.041  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.472   1.295  -0.189  1.00  0.00           C  
HETATM   11 BR3  UNL     1       2.582   3.081  -0.894  1.00  0.00          BR  
HETATM   12  C8  UNL     1       3.676   0.659   0.065  1.00  0.00           C  
HETATM   13 BR4  UNL     1       5.362   1.481  -0.255  1.00  0.00          BR  
HETATM   14  C9  UNL     1       3.597  -0.623   0.572  1.00  0.00           C  
HETATM   15  C10 UNL     1       2.382  -1.217   0.803  1.00  0.00           C  
HETATM   16 BR5  UNL     1       2.410  -3.000   1.508  1.00  0.00          BR  
HETATM   17  C11 UNL     1      -1.845  -0.863  -0.632  1.00  0.00           C  
HETATM   18 BR6  UNL     1      -0.980  -1.856  -2.038  1.00  0.00          BR  
HETATM   19  C12 UNL     1      -3.103  -0.323  -0.882  1.00  0.00           C  
HETATM   20  H1  UNL     1      -3.672   1.123   2.054  1.00  0.00           H  
HETATM   21  H2  UNL     1       0.334   1.221  -0.165  1.00  0.00           H  
HETATM   22  H3  UNL     1       4.523  -1.125   0.772  1.00  0.00           H  
HETATM   23  H4  UNL     1      -3.549  -0.477  -1.848  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3   19
CONECT    3    4   20
CONECT    4    5    6    6
CONECT    6    7   17
CONECT    7    8
CONECT    8    9    9   15
CONECT    9   10   21
CONECT   10   11   12   12
CONECT   12   13   14
CONECT   14   15   15   22
CONECT   15   16
CONECT   17   18   19   19
CONECT   19   23
END
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SMILES for HMDB0037526 (2,2',4,4',5,6'-Hexabromodiphenyl ether)

BrC1=CC(Br)=C(OC2=CC(Br)=C(Br)C=C2Br)C(Br)=C1
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INCHI for HMDB0037526 (2,2',4,4',5,6'-Hexabromodiphenyl ether)

InChI=1S/C12H4Br6O/c13-5-1-9(17)12(10(18)2-5)19-11-4-7(15)6(14)3-8(11)16/h1-4H
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Synonyms
ValueSource
PBDE 154Kegg
BDE 154Kegg
BDE-175MeSH
1,3,5-tribromo-2-(2,4,5-Tribromophenoxy)benzeneHMDB
Chemical FormulaC12H4Br6O
Average Molecular Weight643.584
Monoisotopic Molecular Weight637.536240632
IUPAC Name1,3,5-tribromo-2-(2,4,5-tribromophenoxy)benzene
Traditional Name1,3,5-tribromo-2-(2,4,5-tribromophenoxy)benzene
CAS Registry Number207122-15-4
SMILES
BrC1=CC(Br)=C(OC2=CC(Br)=C(Br)C=C2Br)C(Br)=C1
InChI Identifier
InChI=1S/C12H4Br6O/c13-5-1-9(17)12(10(18)2-5)19-11-4-7(15)6(14)3-8(11)16/h1-4H
InChI KeyVHNPZYZQKWIWOD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as bromodiphenyl ethers. Bromodiphenyl ethers are compounds that contain two benzene groups linked to each other via an ether bond, and where at least one ring is substituted with a bromo group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylethers
Direct ParentBromodiphenyl ethers
Alternative Parents
Substituents
  • Bromodiphenyl ether
  • Diaryl ether
  • Phenoxy compound
  • Phenol ether
  • Halobenzene
  • Bromobenzene
  • Aryl halide
  • Aryl bromide
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organobromide
  • Organohalogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point142 - 143 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility7.4e-05 g/LALOGPS
logP6.96ALOGPS
logP8.09ChemAxon
logS-6.9ALOGPS
pKa (Strongest Basic)-9.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity98.04 m³·mol⁻¹ChemAxon
Polarizability38.54 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+170.64230932474
DeepCCS[M-H]-168.28430932474
DeepCCS[M-2H]-201.17130932474
DeepCCS[M+Na]+176.73630932474
AllCCS[M+H]+186.832859911
AllCCS[M+H-H2O]+185.232859911
AllCCS[M+NH4]+188.332859911
AllCCS[M+Na]+188.732859911
AllCCS[M-H]-104.932859911
AllCCS[M+Na-2H]-105.132859911
AllCCS[M+HCOO]-105.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,2',4,4',5,6'-Hexabromodiphenyl etherBrC1=CC(Br)=C(OC2=CC(Br)=C(Br)C=C2Br)C(Br)=C13646.1Standard polar33892256
2,2',4,4',5,6'-Hexabromodiphenyl etherBrC1=CC(Br)=C(OC2=CC(Br)=C(Br)C=C2Br)C(Br)=C12899.0Standard non polar33892256
2,2',4,4',5,6'-Hexabromodiphenyl etherBrC1=CC(Br)=C(OC2=CC(Br)=C(Br)C=C2Br)C(Br)=C13133.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,2',4,4',5,6'-Hexabromodiphenyl ether GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f77-0126096000-e9100a93273581f5eeed2017-09-01Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',4,4',5,6'-Hexabromodiphenyl ether 10V, Positive-QTOFsplash10-000i-0000009000-3bac9a7783d38fd3331d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',4,4',5,6'-Hexabromodiphenyl ether 20V, Positive-QTOFsplash10-000i-0000009000-8999199b37ce9f035cea2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',4,4',5,6'-Hexabromodiphenyl ether 40V, Positive-QTOFsplash10-000i-0010009000-51fd9116c6af759e68f22016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',4,4',5,6'-Hexabromodiphenyl ether 10V, Negative-QTOFsplash10-000i-0000009000-399c890bcd941c6bae7d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',4,4',5,6'-Hexabromodiphenyl ether 20V, Negative-QTOFsplash10-000i-0000009000-399c890bcd941c6bae7d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',4,4',5,6'-Hexabromodiphenyl ether 40V, Negative-QTOFsplash10-000i-0001129000-f70c98dd0319a40c653e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',4,4',5,6'-Hexabromodiphenyl ether 10V, Positive-QTOFsplash10-000i-0000009000-e6acdfa82a26ae7e228b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',4,4',5,6'-Hexabromodiphenyl ether 20V, Positive-QTOFsplash10-000i-0000009000-e6acdfa82a26ae7e228b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',4,4',5,6'-Hexabromodiphenyl ether 40V, Positive-QTOFsplash10-001r-0001596000-40523f84b0f05285d52d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',4,4',5,6'-Hexabromodiphenyl ether 10V, Negative-QTOFsplash10-000i-0000009000-36ea251732d85a1151642021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',4,4',5,6'-Hexabromodiphenyl ether 20V, Negative-QTOFsplash10-000i-0000009000-36ea251732d85a1151642021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',4,4',5,6'-Hexabromodiphenyl ether 40V, Negative-QTOFsplash10-0f79-0005009000-c4a6352a3a0a2c217eb82021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB016607
KNApSAcK IDNot Available
Chemspider ID21170702
KEGG Compound IDC18138
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15509898
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .