Hmdb loader

Showing metabocard for 2,2',3,4,4',5',6-Heptabromodiphenyl ether (HMDB0037546)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:47:53 UTC
Update Date2022-03-07 02:55:23 UTC
HMDB IDHMDB0037546
Secondary Accession Numbers
  • HMDB37546
Metabolite Identification
Common Name2,2',3,4,4',5',6-Heptabromodiphenyl ether
Description2,2',3,4,4',5',6-Heptabromodiphenyl ether, also known as BDE 183, 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 very few articles have been published on 2,2',3,4,4',5',6-Heptabromodiphenyl ether.
Structure
Data?1563863048
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037546 (2,2',3,4,4',5',6-Heptabromodiphenyl ether)


  Mrv0541 02241220142D          

 20 21  0  0  0  0            999 V2000
   -1.2311    0.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558    0.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4682    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558   -0.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2311   -0.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8214    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    0.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8283    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378   -0.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586   -0.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4682    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586    0.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378    0.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8283    1.4248    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2930    0.0035    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.2930    0.0035    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8214    1.4248    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4682    1.4248    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4682   -1.4248    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8283   -1.4248    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 17  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  2  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
  9 20  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0037546 (2,2',3,4,4',5',6-Heptabromodiphenyl ether)

HMDB0037546
     RDKit          3D
2,2',3,4,4',5',6-Heptabromodiphenyl ether
 23 24  0  0  0  0  0  0  0  0999 V2000
   -4.9914    1.6317    1.5393 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4327    0.7085    0.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5630   -0.6031    0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4335   -1.2598    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6011   -3.0814   -0.3869 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1838   -0.6608    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067   -1.4146   -0.3634 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1412   -0.7762   -0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4647   -0.1339   -1.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2261   -0.1486   -3.0719 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.6777    0.5132   -1.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5355    0.4943   -0.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1950    1.3909   -0.7992 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.2174   -0.1416    0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4268   -0.1421    2.0354 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.9932   -0.7965    0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4867   -1.6976    2.2763 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759    0.6549    0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2005    1.3293    0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0868    3.1367    1.4321 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5141   -1.1334    0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9196    1.0090   -2.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0944    1.1210    0.4172 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
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
  6 18  1  0
 18 19  2  0
 19 20  1  0
 19  2  1  0
 16  8  1  0
  3 21  1  0
 11 22  1  0
 18 23  1  0
M  END
Download

3D SDF for HMDB0037546 (2,2',3,4,4',5',6-Heptabromodiphenyl ether)


  Mrv0541 02241220142D          

 20 21  0  0  0  0            999 V2000
   -1.2311    0.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558    0.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4682    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558   -0.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2311   -0.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8214    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    0.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8283    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378   -0.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586   -0.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4682    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586    0.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378    0.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8283    1.4248    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2930    0.0035    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.2930    0.0035    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8214    1.4248    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4682    1.4248    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4682   -1.4248    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8283   -1.4248    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 17  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  2  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
  9 20  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037546

> <DATABASE_NAME>
hmdb

> <SMILES>
BrC1=CC(Br)=C(OC2=CC(Br)=C(Br)C=C2Br)C(Br)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Br7O/c13-4-1-6(15)9(3-5(4)14)20-12-8(17)2-7(16)10(18)11(12)19/h1-3H

> <INCHI_KEY>
ILPSCQCLBHQUEM-UHFFFAOYSA-N

> <FORMULA>
C12H3Br7O

> <MOLECULAR_WEIGHT>
722.48

> <EXACT_MASS>
715.446753247

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
41.62843623254474

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.19

> <JCHEM_LOGP>
8.854801376333333

> <ALOGPS_LOGS>
-7.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.339981879455532

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
105.65840000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.07e-05 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0037546 (2,2',3,4,4',5',6-Heptabromodiphenyl ether)

HMDB0037546
     RDKit          3D
2,2',3,4,4',5',6-Heptabromodiphenyl ether
 23 24  0  0  0  0  0  0  0  0999 V2000
   -4.9914    1.6317    1.5393 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4327    0.7085    0.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5630   -0.6031    0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4335   -1.2598    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6011   -3.0814   -0.3869 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1838   -0.6608    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067   -1.4146   -0.3634 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1412   -0.7762   -0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4647   -0.1339   -1.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2261   -0.1486   -3.0719 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.6777    0.5132   -1.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5355    0.4943   -0.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1950    1.3909   -0.7992 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.2174   -0.1416    0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4268   -0.1421    2.0354 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.9932   -0.7965    0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4867   -1.6976    2.2763 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759    0.6549    0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2005    1.3293    0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0868    3.1367    1.4321 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5141   -1.1334    0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9196    1.0090   -2.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0944    1.1210    0.4172 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
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
  6 18  1  0
 18 19  2  0
 19 20  1  0
 19  2  1  0
 16  8  1  0
  3 21  1  0
 11 22  1  0
 18 23  1  0
M  END
Download

PDB for HMDB0037546 (2,2',3,4,4',5',6-Heptabromodiphenyl 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   1.343   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.838   1.343   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.607   0.007   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.838  -1.331   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.298  -1.331   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.533   0.007   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.007   0.007   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.546   0.007   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.311  -1.331   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.843  -1.331   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.607   0.007   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.843   1.343   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.311   1.343   0.000  0.00  0.00           C+0
HETATM   14 Br   UNK     0       1.546   2.660   0.000  0.00  0.00          Br+0
HETATM   15 Br   UNK     0      -6.147   0.007   0.000  0.00  0.00          Br+0
HETATM   16 Br   UNK     0       6.147   0.007   0.000  0.00  0.00          Br+0
HETATM   17 Br   UNK     0      -1.533   2.660   0.000  0.00  0.00          Br+0
HETATM   18 Br   UNK     0       4.607   2.660   0.000  0.00  0.00          Br+0
HETATM   19 Br   UNK     0      -4.607  -2.660   0.000  0.00  0.00          Br+0
HETATM   20 Br   UNK     0       1.546  -2.660   0.000  0.00  0.00          Br+0
CONECT    1    2    6   17                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   15                                                  
CONECT    4    3    5   19                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   20                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13   18                                                  
CONECT   13    8   12   14                                                  
CONECT   14   13                                                            
CONECT   15    3                                                            
CONECT   16   11                                                            
CONECT   17    1                                                            
CONECT   18   12                                                            
CONECT   19    4                                                            
CONECT   20    9                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END
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3D PDB for HMDB0037546 (2,2',3,4,4',5',6-Heptabromodiphenyl ether)

COMPND    HMDB0037546
HETATM    1 BR1  UNL     1      -4.991   1.632   1.539  1.00  0.00          BR  
HETATM    2  C1  UNL     1      -3.433   0.709   0.947  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.563  -0.603   0.568  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.433  -1.260   0.143  1.00  0.00           C  
HETATM    5 BR2  UNL     1      -2.601  -3.081  -0.387  1.00  0.00          BR  
HETATM    6  C4  UNL     1      -1.184  -0.661   0.082  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.107  -1.415  -0.363  1.00  0.00           O  
HETATM    8  C5  UNL     1       1.141  -0.776  -0.412  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.465  -0.134  -1.597  1.00  0.00           C  
HETATM   10 BR3  UNL     1       0.226  -0.149  -3.072  1.00  0.00          BR  
HETATM   11  C7  UNL     1       2.678   0.513  -1.710  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.536   0.494  -0.617  1.00  0.00           C  
HETATM   13 BR4  UNL     1       5.195   1.391  -0.799  1.00  0.00          BR  
HETATM   14  C9  UNL     1       3.217  -0.142   0.559  1.00  0.00           C  
HETATM   15 BR5  UNL     1       4.427  -0.142   2.035  1.00  0.00          BR  
HETATM   16  C10 UNL     1       1.993  -0.797   0.677  1.00  0.00           C  
HETATM   17 BR6  UNL     1       1.487  -1.698   2.276  1.00  0.00          BR  
HETATM   18  C11 UNL     1      -1.076   0.655   0.467  1.00  0.00           C  
HETATM   19  C12 UNL     1      -2.201   1.329   0.896  1.00  0.00           C  
HETATM   20 BR7  UNL     1      -2.087   3.137   1.432  1.00  0.00          BR  
HETATM   21  H1  UNL     1      -4.514  -1.133   0.591  1.00  0.00           H  
HETATM   22  H2  UNL     1       2.920   1.009  -2.635  1.00  0.00           H  
HETATM   23  H3  UNL     1      -0.094   1.121   0.417  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3   19
CONECT    3    4   21
CONECT    4    5    6    6
CONECT    6    7   18
CONECT    7    8
CONECT    8    9    9   16
CONECT    9   10   11
CONECT   11   12   12   22
CONECT   12   13   14
CONECT   14   15   16   16
CONECT   16   17
CONECT   18   19   19   23
CONECT   19   20
END
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SMILES for HMDB0037546 (2,2',3,4,4',5',6-Heptabromodiphenyl ether)

BrC1=CC(Br)=C(OC2=CC(Br)=C(Br)C=C2Br)C(Br)=C1Br
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INCHI for HMDB0037546 (2,2',3,4,4',5',6-Heptabromodiphenyl ether)

InChI=1S/C12H3Br7O/c13-4-1-6(15)9(3-5(4)14)20-12-8(17)2-7(16)10(18)11(12)19/h1-3H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,2,3,5-Tetrabromo-4-(2,4,5-tribromophenoxy)-benzeneKegg
BDE 183Kegg
1,2,3,5-tetrabromo-4-(2,4,5-Tribromophenoxy)benzeneHMDB
PBDE 183HMDB
BDE-183MeSH
2,2',3,4,4',5',6-HeptaBDEMeSH
Chemical FormulaC12H3Br7O
Average Molecular Weight722.48
Monoisotopic Molecular Weight715.446753247
IUPAC Name1,2,3,5-tetrabromo-4-(2,4,5-tribromophenoxy)benzene
Traditional Name1,2,3,5-tetrabromo-4-(2,4,5-tribromophenoxy)benzene
CAS Registry Number207122-16-5
SMILES
BrC1=CC(Br)=C(OC2=CC(Br)=C(Br)C=C2Br)C(Br)=C1Br
InChI Identifier
InChI=1S/C12H3Br7O/c13-4-1-6(15)9(3-5(4)14)20-12-8(17)2-7(16)10(18)11(12)19/h1-3H
InChI KeyILPSCQCLBHQUEM-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
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility6.1e-05 g/LALOGPS
logP7.19ALOGPS
logP8.85ChemAxon
logS-7.1ALOGPS
pKa (Strongest Basic)-9.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity105.66 m³·mol⁻¹ChemAxon
Polarizability41.63 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]+168.76230932474
DeepCCS[M-H]-166.40430932474
DeepCCS[M-2H]-199.2930932474
DeepCCS[M+Na]+174.85530932474
AllCCS[M+H]+188.532859911
AllCCS[M+H-H2O]+187.432859911
AllCCS[M+NH4]+189.632859911
AllCCS[M+Na]+189.932859911
AllCCS[M-H]-83.132859911
AllCCS[M+Na-2H]-83.532859911
AllCCS[M+HCOO]-84.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,2',3,4,4',5',6-Heptabromodiphenyl etherBrC1=CC(Br)=C(OC2=CC(Br)=C(Br)C=C2Br)C(Br)=C1Br3890.1Standard polar33892256
2,2',3,4,4',5',6-Heptabromodiphenyl etherBrC1=CC(Br)=C(OC2=CC(Br)=C(Br)C=C2Br)C(Br)=C1Br3176.5Standard non polar33892256
2,2',3,4,4',5',6-Heptabromodiphenyl etherBrC1=CC(Br)=C(OC2=CC(Br)=C(Br)C=C2Br)C(Br)=C1Br3390.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,2',3,4,4',5',6-Heptabromodiphenyl ether GC-MS (Non-derivatized) - 70eV, Positivesplash10-010r-0206319700-60b4586236cdc4012a7b2017-11-06Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',3,4,4',5',6-Heptabromodiphenyl ether 10V, Positive-QTOFsplash10-014i-0000000900-8fcd2989777bc59280662016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',3,4,4',5',6-Heptabromodiphenyl ether 20V, Positive-QTOFsplash10-014i-0000000900-5831607814fa4e7d39bb2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',3,4,4',5',6-Heptabromodiphenyl ether 40V, Positive-QTOFsplash10-014i-0000000900-1e2decf700f1e4366a2f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',3,4,4',5',6-Heptabromodiphenyl ether 10V, Negative-QTOFsplash10-03di-0000000900-9e98a852d8ff56db2a832016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',3,4,4',5',6-Heptabromodiphenyl ether 20V, Negative-QTOFsplash10-03di-0000000900-7497006d2244a98c4d7a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',3,4,4',5',6-Heptabromodiphenyl ether 40V, Negative-QTOFsplash10-03di-0000101900-df5d98202ca92718da822016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',3,4,4',5',6-Heptabromodiphenyl ether 10V, Negative-QTOFsplash10-03di-0000000900-d576656aa44693ad60682021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',3,4,4',5',6-Heptabromodiphenyl ether 20V, Negative-QTOFsplash10-03di-0000000900-d576656aa44693ad60682021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',3,4,4',5',6-Heptabromodiphenyl ether 40V, Negative-QTOFsplash10-03fr-0000500900-618669ef9482ae8f96702021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',3,4,4',5',6-Heptabromodiphenyl ether 10V, Positive-QTOFsplash10-014i-0000000900-cfef7f1ebcb788c380692021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',3,4,4',5',6-Heptabromodiphenyl ether 20V, Positive-QTOFsplash10-014i-0000000900-cfef7f1ebcb788c380692021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',3,4,4',5',6-Heptabromodiphenyl ether 40V, Positive-QTOFsplash10-02u0-0000136900-1c0d64c4200e8e1aec402021-09-25Wishart 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 IDFDB016628
KNApSAcK IDNot Available
Chemspider ID21170701
KEGG Compound IDC18140
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15509899
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.. .