Hmdb loader

Showing metabocard for 1,3,5-Tribromo-2-(2,4-dibromophenoxy)benzene (HMDB0037532)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:47:00 UTC
Update Date2022-03-07 02:55:22 UTC
HMDB IDHMDB0037532
Secondary Accession Numbers
  • HMDB37532
Metabolite Identification
Common Name1,3,5-Tribromo-2-(2,4-dibromophenoxy)benzene
Description1,3,5-Tribromo-2-(2,4-dibromophenoxy)benzene, also known as pbde 100 or 2,2',3,4,4'-pentabromodiphenyl ether, 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 1,3,5-Tribromo-2-(2,4-dibromophenoxy)benzene.
Structure
Data?1563863046
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037532 (1,3,5-Tribromo-2-(2,4-dibromophenoxy)benzene)


  Mrv0541 02241215002D          

 18 19  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
    0.8282   -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
  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 18  1  0  0  0  0
 10 11  2  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
Download

3D MOL for HMDB0037532 (1,3,5-Tribromo-2-(2,4-dibromophenoxy)benzene)

HMDB0037532
     RDKit          3D
1,3,5-Tribromo-2-(2,4-dibromophenoxy)benzene
 23 24  0  0  0  0  0  0  0  0999 V2000
    5.3428    1.2537    0.1757 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6040    0.4726    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4709    1.2519   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2427    0.6278   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1509   -0.7357    0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1040   -1.3126    0.1002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2702   -0.6126   -0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662   -0.0887    0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860   -0.3497    2.7535 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1315    0.6074    0.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6105    0.7877   -0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2331    1.7546   -0.8573 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9284    0.2732   -1.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7608   -0.4249   -1.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7516   -1.1748   -2.8205 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.2862   -1.5015    0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0955   -3.3731    0.5564 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5288   -0.8932    0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5485    2.3194   -0.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3469    1.2065   -0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6875    1.0240    1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2805    0.3980   -2.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3933   -1.5101    0.4809 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
  5 16  1  0
 16 17  1  0
 16 18  2  0
 18  2  1  0
 14  7  1  0
  3 19  1  0
  4 20  1  0
 10 21  1  0
 13 22  1  0
 18 23  1  0
M  END
Download

3D SDF for HMDB0037532 (1,3,5-Tribromo-2-(2,4-dibromophenoxy)benzene)


  Mrv0541 02241215002D          

 18 19  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
    0.8282   -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
  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 18  1  0  0  0  0
 10 11  2  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>
HMDB0037532

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Br5O/c13-6-1-2-11(8(15)3-6)18-12-9(16)4-7(14)5-10(12)17/h1-5H

> <INCHI_KEY>
NSKIRYMHNFTRLR-UHFFFAOYSA-N

> <FORMULA>
C12H5Br5O

> <MOLECULAR_WEIGHT>
564.688

> <EXACT_MASS>
559.625728017

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
35.32099431111957

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.69

> <JCHEM_LOGP>
7.317296125666666

> <ALOGPS_LOGS>
-6.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.27661654088873

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
90.41280000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-04 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0037532 (1,3,5-Tribromo-2-(2,4-dibromophenoxy)benzene)

HMDB0037532
     RDKit          3D
1,3,5-Tribromo-2-(2,4-dibromophenoxy)benzene
 23 24  0  0  0  0  0  0  0  0999 V2000
    5.3428    1.2537    0.1757 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6040    0.4726    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4709    1.2519   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2427    0.6278   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1509   -0.7357    0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1040   -1.3126    0.1002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2702   -0.6126   -0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662   -0.0887    0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860   -0.3497    2.7535 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1315    0.6074    0.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6105    0.7877   -0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2331    1.7546   -0.8573 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9284    0.2732   -1.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7608   -0.4249   -1.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7516   -1.1748   -2.8205 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.2862   -1.5015    0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0955   -3.3731    0.5564 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5288   -0.8932    0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5485    2.3194   -0.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3469    1.2065   -0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6875    1.0240    1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2805    0.3980   -2.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3933   -1.5101    0.4809 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
  5 16  1  0
 16 17  1  0
 16 18  2  0
 18  2  1  0
 14  7  1  0
  3 19  1  0
  4 20  1  0
 10 21  1  0
 13 22  1  0
 18 23  1  0
M  END
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PDB for HMDB0037532 (1,3,5-Tribromo-2-(2,4-dibromophenoxy)benzene)

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       1.546  -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                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   18                                                  
CONECT   10    9   11                                                       
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    9                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END
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3D PDB for HMDB0037532 (1,3,5-Tribromo-2-(2,4-dibromophenoxy)benzene)

COMPND    HMDB0037532
HETATM    1 BR1  UNL     1       5.343   1.254   0.176  1.00  0.00          BR  
HETATM    2  C1  UNL     1       3.604   0.473   0.146  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.471   1.252  -0.050  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.243   0.628  -0.061  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.151  -0.736   0.120  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.104  -1.313   0.100  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.270  -0.613  -0.088  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.966  -0.089   0.991  1.00  0.00           C  
HETATM    9 BR2  UNL     1      -1.286  -0.350   2.754  1.00  0.00          BR  
HETATM   10  C7  UNL     1      -3.132   0.607   0.764  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.611   0.788  -0.517  1.00  0.00           C  
HETATM   12 BR3  UNL     1      -5.233   1.755  -0.857  1.00  0.00          BR  
HETATM   13  C9  UNL     1      -2.928   0.273  -1.586  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.761  -0.425  -1.366  1.00  0.00           C  
HETATM   15 BR4  UNL     1      -0.752  -1.175  -2.821  1.00  0.00          BR  
HETATM   16  C11 UNL     1       2.286  -1.502   0.314  1.00  0.00           C  
HETATM   17 BR5  UNL     1       2.095  -3.373   0.556  1.00  0.00          BR  
HETATM   18  C12 UNL     1       3.529  -0.893   0.328  1.00  0.00           C  
HETATM   19  H1  UNL     1       2.548   2.319  -0.191  1.00  0.00           H  
HETATM   20  H2  UNL     1       0.347   1.206  -0.211  1.00  0.00           H  
HETATM   21  H3  UNL     1      -3.688   1.024   1.605  1.00  0.00           H  
HETATM   22  H4  UNL     1      -3.281   0.398  -2.614  1.00  0.00           H  
HETATM   23  H5  UNL     1       4.393  -1.510   0.481  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3   18
CONECT    3    4   19
CONECT    4    5    5   20
CONECT    5    6   16
CONECT    6    7
CONECT    7    8    8   14
CONECT    8    9   10
CONECT   10   11   11   21
CONECT   11   12   13
CONECT   13   14   14   22
CONECT   14   15
CONECT   16   17   18   18
CONECT   18   23
END
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SMILES for HMDB0037532 (1,3,5-Tribromo-2-(2,4-dibromophenoxy)benzene)

BrC1=CC=C(OC2=C(Br)C=C(Br)C=C2Br)C(Br)=C1
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INCHI for HMDB0037532 (1,3,5-Tribromo-2-(2,4-dibromophenoxy)benzene)

InChI=1S/C12H5Br5O/c13-6-1-2-11(8(15)3-6)18-12-9(16)4-7(14)5-10(12)17/h1-5H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,2',4,4',6-Brominated diphenyl etherChEBI
BDE 100ChEBI
BDE-100ChEBI
BDE100ChEBI
PBDE 100ChEBI
PBDE-100ChEBI
PBDE100ChEBI
Pentabrominated diphenyl ether 100ChEBI
2,2',3,4,4'-Pentabromodiphenyl etherMeSH
2,2',4,4',5-PentaBDEMeSH
2,2',4,4',5-Pentabromodiphenyl etherMeSH
2,2',4,4',6-Pentabromodiphenyl etherMeSH
DE 71MeSH
DE-71MeSH
PBDEMeSH
PBDE 85MeSH
PBDE 99MeSH
Pentabromodiphenyl etherMeSH
Pentabromodiphenyl ether (mixed isomers)MeSH
1,3,5-tribromo-2-(2,4-Dibromophenoxy)-benzeneHMDB
2,2',4,4',6-PentaBDEHMDB
1,3,5-Tribromo-2-(2,4-dibromophenoxy)benzeneChEBI
Chemical FormulaC12H5Br5O
Average Molecular Weight564.688
Monoisotopic Molecular Weight559.625728017
IUPAC Name1,3,5-tribromo-2-(2,4-dibromophenoxy)benzene
Traditional Name1,3,5-tribromo-2-(2,4-dibromophenoxy)benzene
CAS Registry Number189084-64-8
SMILES
BrC1=CC=C(OC2=C(Br)C=C(Br)C=C2Br)C(Br)=C1
InChI Identifier
InChI=1S/C12H5Br5O/c13-6-1-2-11(8(15)3-6)18-12-9(16)4-7(14)5-10(12)17/h1-5H
InChI KeyNSKIRYMHNFTRLR-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 DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point97 - 98 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0001 g/LALOGPS
logP6.69ALOGPS
logP7.32ChemAxon
logS-6.7ALOGPS
pKa (Strongest Basic)-9.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity90.41 m³·mol⁻¹ChemAxon
Polarizability35.32 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]+165.24930932474
DeepCCS[M-H]-162.89130932474
DeepCCS[M-2H]-195.77730932474
DeepCCS[M+Na]+171.34230932474
AllCCS[M+H]+182.532859911
AllCCS[M+H-H2O]+180.532859911
AllCCS[M+NH4]+184.432859911
AllCCS[M+Na]+185.032859911
AllCCS[M-H]-105.232859911
AllCCS[M+Na-2H]-105.032859911
AllCCS[M+HCOO]-104.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,3,5-Tribromo-2-(2,4-dibromophenoxy)benzeneBrC1=CC=C(OC2=C(Br)C=C(Br)C=C2Br)C(Br)=C13467.2Standard polar33892256
1,3,5-Tribromo-2-(2,4-dibromophenoxy)benzeneBrC1=CC=C(OC2=C(Br)C=C(Br)C=C2Br)C(Br)=C12635.4Standard non polar33892256
1,3,5-Tribromo-2-(2,4-dibromophenoxy)benzeneBrC1=CC=C(OC2=C(Br)C=C(Br)C=C2Br)C(Br)=C12875.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,3,5-Tribromo-2-(2,4-dibromophenoxy)benzene GC-MS (Non-derivatized) - 70eV, Positivesplash10-03xr-1667980000-20be92d9e5b900fed69d2017-09-01Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3,5-Tribromo-2-(2,4-dibromophenoxy)benzene 10V, Positive-QTOFsplash10-03di-0000090000-b482531ea9e6db55f2e92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3,5-Tribromo-2-(2,4-dibromophenoxy)benzene 20V, Positive-QTOFsplash10-03di-0000090000-b482531ea9e6db55f2e92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3,5-Tribromo-2-(2,4-dibromophenoxy)benzene 40V, Positive-QTOFsplash10-03di-0100190000-f3561912c4009aa54a9e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3,5-Tribromo-2-(2,4-dibromophenoxy)benzene 10V, Negative-QTOFsplash10-0a4i-0000090000-31ef47161624be53e3a12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3,5-Tribromo-2-(2,4-dibromophenoxy)benzene 20V, Negative-QTOFsplash10-0a4i-0000090000-592b8d50ea777ab8792e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3,5-Tribromo-2-(2,4-dibromophenoxy)benzene 40V, Negative-QTOFsplash10-0zi0-0109780000-0aa7c39428d73deca9892016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3,5-Tribromo-2-(2,4-dibromophenoxy)benzene 10V, Positive-QTOFsplash10-03di-0000090000-a36382b147d8b58ad72d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3,5-Tribromo-2-(2,4-dibromophenoxy)benzene 20V, Positive-QTOFsplash10-03di-0000090000-a36382b147d8b58ad72d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3,5-Tribromo-2-(2,4-dibromophenoxy)benzene 40V, Positive-QTOFsplash10-0r00-0029880000-78ab02bdb1b6e88b39e92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3,5-Tribromo-2-(2,4-dibromophenoxy)benzene 10V, Negative-QTOFsplash10-0a4i-0000090000-fe5c3ca47b88f93a58cf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3,5-Tribromo-2-(2,4-dibromophenoxy)benzene 20V, Negative-QTOFsplash10-0a4i-0000090000-fe5c3ca47b88f93a58cf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3,5-Tribromo-2-(2,4-dibromophenoxy)benzene 40V, Negative-QTOFsplash10-0zfr-2009070000-9dad7464a1838c4193322021-09-22Wishart 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 IDFDB016614
KNApSAcK IDNot Available
Chemspider ID135795
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound154083
PDB IDNot Available
ChEBI ID138065
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.. .