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Showing metabocard for 2,4-Dibromo-1-(4-bromophenoxy)benzene (HMDB0037545)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:47:50 UTC
Update Date2022-03-07 02:55:23 UTC
HMDB IDHMDB0037545
Secondary Accession Numbers
  • HMDB37545
Metabolite Identification
Common Name2,4-Dibromo-1-(4-bromophenoxy)benzene
Description2,4-Dibromo-1-(4-bromophenoxy)benzene, also known as BDE-28 or 2,4,4'-tribde, 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 2,4-Dibromo-1-(4-bromophenoxy)benzene.
Structure
Data?1563863048
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037545 (2,4-Dibromo-1-(4-bromophenoxy)benzene)


  Mrv0541 02241216492D          

 16 17  0  0  0  0            999 V2000
   -1.2310    0.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556    0.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4680   -0.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556   -1.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2310   -1.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8213   -0.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035   -0.3526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8282   -0.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378   -1.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584   -1.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680   -0.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584    0.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378    0.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8282    1.0687    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2927   -0.3526    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.2927   -0.3526    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
  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
  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
 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
 13 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0037545 (2,4-Dibromo-1-(4-bromophenoxy)benzene)

HMDB0037545
     RDKit          3D
2,4-Dibromo-1-(4-bromophenoxy)benzene
 23 24  0  0  0  0  0  0  0  0999 V2000
    5.4063    0.0252    1.5963 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7207    0.1155    0.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3800   -0.7958   -0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411   -0.7070   -0.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2230    0.2720   -0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    0.3673   -1.2697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2392    0.0779   -0.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1776    1.1206   -0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4062    0.8991   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8062   -0.3195    0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5474   -0.5505    1.1125 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8698   -1.3287    0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6057   -1.1335   -0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3870   -2.6050   -0.2089 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.5820    1.1953    0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7977    1.0962    0.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0950   -1.5699   -0.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9301   -1.4290   -1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8694    2.0890   -1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1311    1.7114   -0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1538   -2.3004    0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8508    1.9632    0.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0660    1.8066    1.7435 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
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
  5 15  1  0
 15 16  2  0
 16  2  1  0
 13  7  1  0
  3 17  1  0
  4 18  1  0
  8 19  1  0
  9 20  1  0
 12 21  1  0
 15 22  1  0
 16 23  1  0
M  END
Download

3D SDF for HMDB0037545 (2,4-Dibromo-1-(4-bromophenoxy)benzene)


  Mrv0541 02241216492D          

 16 17  0  0  0  0            999 V2000
   -1.2310    0.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556    0.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4680   -0.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556   -1.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2310   -1.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8213   -0.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035   -0.3526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8282   -0.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378   -1.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584   -1.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680   -0.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584    0.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378    0.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8282    1.0687    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2927   -0.3526    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.2927   -0.3526    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
  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
  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
 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
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037545

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H7Br3O/c13-8-1-4-10(5-2-8)16-12-6-3-9(14)7-11(12)15/h1-7H

> <INCHI_KEY>
UPNBETHEXPIWQX-UHFFFAOYSA-N

> <FORMULA>
C12H7Br3O

> <MOLECULAR_WEIGHT>
406.895

> <EXACT_MASS>
403.804702787

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.705757850841735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dibromo-1-(4-bromophenoxy)benzene

> <ALOGPS_LOGP>
5.84

> <JCHEM_LOGP>
5.779790875

> <ALOGPS_LOGS>
-6.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-8.900888750445457

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
75.16720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.54e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4,4'-tribromodiphenyl ether

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0037545 (2,4-Dibromo-1-(4-bromophenoxy)benzene)

HMDB0037545
     RDKit          3D
2,4-Dibromo-1-(4-bromophenoxy)benzene
 23 24  0  0  0  0  0  0  0  0999 V2000
    5.4063    0.0252    1.5963 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7207    0.1155    0.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3800   -0.7958   -0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411   -0.7070   -0.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2230    0.2720   -0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    0.3673   -1.2697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2392    0.0779   -0.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1776    1.1206   -0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4062    0.8991   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8062   -0.3195    0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5474   -0.5505    1.1125 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8698   -1.3287    0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6057   -1.1335   -0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3870   -2.6050   -0.2089 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.5820    1.1953    0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7977    1.0962    0.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0950   -1.5699   -0.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9301   -1.4290   -1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8694    2.0890   -1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1311    1.7114   -0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1538   -2.3004    0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8508    1.9632    0.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0660    1.8066    1.7435 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
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
  5 15  1  0
 15 16  2  0
 16  2  1  0
 13  7  1  0
  3 17  1  0
  4 18  1  0
  8 19  1  0
  9 20  1  0
 12 21  1  0
 15 22  1  0
 16 23  1  0
M  END
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PDB for HMDB0037545 (2,4-Dibromo-1-(4-bromophenoxy)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   0.679   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.837   0.679   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.607  -0.658   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.837  -1.995   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.298  -1.995   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.533  -0.658   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.007  -0.658   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.546  -0.658   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.311  -1.995   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.842  -1.995   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.607  -0.658   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.842   0.679   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.311   0.679   0.000  0.00  0.00           C+0
HETATM   14 Br   UNK     0       1.546   1.995   0.000  0.00  0.00          Br+0
HETATM   15 Br   UNK     0      -6.146  -0.658   0.000  0.00  0.00          Br+0
HETATM   16 Br   UNK     0       6.146  -0.658   0.000  0.00  0.00          Br+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   15                                                  
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                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13    8   12   14                                                  
CONECT   14   13                                                            
CONECT   15    3                                                            
CONECT   16   11                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END
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3D PDB for HMDB0037545 (2,4-Dibromo-1-(4-bromophenoxy)benzene)

COMPND    HMDB0037545
HETATM    1 BR1  UNL     1       5.406   0.025   1.596  1.00  0.00          BR  
HETATM    2  C1  UNL     1       3.721   0.116   0.687  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.380  -0.796  -0.289  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.141  -0.707  -0.939  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.223   0.272  -0.641  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.001   0.367  -1.270  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.239   0.078  -0.712  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.178   1.121  -0.675  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.406   0.899  -0.142  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.806  -0.319   0.382  1.00  0.00           C  
HETATM   11 BR2  UNL     1      -5.547  -0.551   1.112  1.00  0.00          BR  
HETATM   12  C9  UNL     1      -2.870  -1.329   0.336  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.606  -1.134  -0.203  1.00  0.00           C  
HETATM   14 BR3  UNL     1      -0.387  -2.605  -0.209  1.00  0.00          BR  
HETATM   15  C11 UNL     1       1.582   1.195   0.355  1.00  0.00           C  
HETATM   16  C12 UNL     1       2.798   1.096   0.982  1.00  0.00           C  
HETATM   17  H1  UNL     1       4.095  -1.570  -0.530  1.00  0.00           H  
HETATM   18  H2  UNL     1       1.930  -1.429  -1.705  1.00  0.00           H  
HETATM   19  H3  UNL     1      -1.869   2.089  -1.087  1.00  0.00           H  
HETATM   20  H4  UNL     1      -4.131   1.711  -0.115  1.00  0.00           H  
HETATM   21  H5  UNL     1      -3.154  -2.300   0.740  1.00  0.00           H  
HETATM   22  H6  UNL     1       0.851   1.963   0.581  1.00  0.00           H  
HETATM   23  H7  UNL     1       3.066   1.807   1.743  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3   16
CONECT    3    4   17
CONECT    4    5    5   18
CONECT    5    6   15
CONECT    6    7
CONECT    7    8    8   13
CONECT    8    9   19
CONECT    9   10   10   20
CONECT   10   11   12
CONECT   12   13   13   21
CONECT   13   14
CONECT   15   16   16   22
CONECT   16   23
END
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SMILES for HMDB0037545 (2,4-Dibromo-1-(4-bromophenoxy)benzene)

BrC1=CC=C(OC2=CC=C(Br)C=C2Br)C=C1
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INCHI for HMDB0037545 (2,4-Dibromo-1-(4-bromophenoxy)benzene)

InChI=1S/C12H7Br3O/c13-8-1-4-10(5-2-8)16-12-6-3-9(14)7-11(12)15/h1-7H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,4,4'-TriBDEChEBI
2,4,4'-Tribrominated diphenyl etherChEBI
2,4,4'-Tribromodiphenyl etherChEBI
BDE-28ChEBI
BDE28ChEBI
PBDE 28ChEBI
PBDE-28ChEBI
Tribromodiphenyl ether 28ChEBI
244'-TribromodiphenyletherChEMBL, HMDB
2,4-dibromo-1-(4-Bromophenoxy)benzene, 9ciHMDB
BDE 28HMDB
2,2',4-Tribromodiphenyl etherMeSH, HMDB
2,4-Dibromo-1-(4-bromophenoxy)benzeneChEBI
Chemical FormulaC12H7Br3O
Average Molecular Weight406.895
Monoisotopic Molecular Weight403.804702787
IUPAC Name2,4-dibromo-1-(4-bromophenoxy)benzene
Traditional Name2,4,4'-tribromodiphenyl ether
CAS Registry Number41318-75-6
SMILES
BrC1=CC=C(OC2=CC=C(Br)C=C2Br)C=C1
InChI Identifier
InChI=1S/C12H7Br3O/c13-8-1-4-10(5-2-8)16-12-6-3-9(14)7-11(12)15/h1-7H
InChI KeyUPNBETHEXPIWQX-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 Point64 - 64.5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00035 g/LALOGPS
logP5.84ALOGPS
logP5.78ChemAxon
logS-6.1ALOGPS
pKa (Strongest Basic)-8.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity75.17 m³·mol⁻¹ChemAxon
Polarizability28.71 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
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]+152.06330932474
DeepCCS[M-H]-149.66730932474
DeepCCS[M-2H]-182.79230932474
DeepCCS[M+Na]+158.10530932474
AllCCS[M+H]+171.132859911
AllCCS[M+H-H2O]+168.032859911
AllCCS[M+NH4]+173.932859911
AllCCS[M+Na]+174.732859911
AllCCS[M-H]-135.732859911
AllCCS[M+Na-2H]-135.632859911
AllCCS[M+HCOO]-135.532859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. 8.25 minutes32390414
Predicted by Siyang on May 30, 202224.1846 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.03 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3244.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid954.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid358.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid704.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid480.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid977.9 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid1138.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)194.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1964.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid965.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2062.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid954.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid733.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate852.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA368.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water169.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,4-Dibromo-1-(4-bromophenoxy)benzeneBrC1=CC=C(OC2=CC=C(Br)C=C2Br)C=C13330.7Standard polar33892256
2,4-Dibromo-1-(4-bromophenoxy)benzeneBrC1=CC=C(OC2=CC=C(Br)C=C2Br)C=C12237.2Standard non polar33892256
2,4-Dibromo-1-(4-bromophenoxy)benzeneBrC1=CC=C(OC2=CC=C(Br)C=C2Br)C=C12298.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dibromo-1-(4-bromophenoxy)benzene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0pbc-0965700000-efe41c43e8adc3c5ed392017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dibromo-1-(4-bromophenoxy)benzene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dibromo-1-(4-bromophenoxy)benzene 10V, Positive-QTOFsplash10-0udi-0000900000-8005bd4cd81f3f41878a2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dibromo-1-(4-bromophenoxy)benzene 20V, Positive-QTOFsplash10-0udi-0000900000-8005bd4cd81f3f41878a2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dibromo-1-(4-bromophenoxy)benzene 40V, Positive-QTOFsplash10-0udi-0234900000-5a4c9714f0c2fde2b61e2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dibromo-1-(4-bromophenoxy)benzene 10V, Negative-QTOFsplash10-0udi-0000900000-6d46ec2f5f663b33f4ae2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dibromo-1-(4-bromophenoxy)benzene 20V, Negative-QTOFsplash10-0udi-0000900000-2865ce0b7c552ce8804f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dibromo-1-(4-bromophenoxy)benzene 40V, Negative-QTOFsplash10-006t-0594200000-2ea3c40a972f220a17832016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dibromo-1-(4-bromophenoxy)benzene 10V, Positive-QTOFsplash10-0udi-0000900000-465b8f17a9c5106b2bf32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dibromo-1-(4-bromophenoxy)benzene 20V, Positive-QTOFsplash10-0udi-0000900000-465b8f17a9c5106b2bf32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dibromo-1-(4-bromophenoxy)benzene 40V, Positive-QTOFsplash10-0uk9-0594400000-caab04485521b531ea2c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dibromo-1-(4-bromophenoxy)benzene 10V, Negative-QTOFsplash10-0udi-0000900000-33c21823890bb6c40b1d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dibromo-1-(4-bromophenoxy)benzene 20V, Negative-QTOFsplash10-0udi-0110900000-e8e161f86627555205662021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dibromo-1-(4-bromophenoxy)benzene 40V, Negative-QTOFsplash10-00xr-7690000000-a61184f322085117e3d92021-09-25Wishart 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 IDFDB016627
KNApSAcK IDNot Available
Chemspider ID10239063
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12110098
PDB IDNot Available
ChEBI ID138036
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.. .