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Showing metabocard for 2,2',4,4'-Tetrachlorobiphenyl (HMDB0245370)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:26:48 UTC
Update Date2021-09-26 22:53:48 UTC
HMDB IDHMDB0245370
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,2',4,4'-Tetrachlorobiphenyl
Description2,2',4,4'-Tetrachlorobiphenyl, also known as PCB 47 or 2,2',4,4'-tecb, belongs to the class of organic compounds known as polychlorinated biphenyls. These are organic compounds containing at least two chlorine atoms attached to either benzene ring of the biphenyl moiety. Based on a literature review very few articles have been published on 2,2',4,4'-Tetrachlorobiphenyl. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,2',4,4'-tetrachlorobiphenyl is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,2',4,4'-Tetrachlorobiphenyl is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0245370 (2,2',4,4'-Tetrachlorobiphenyl)


  Mrv0541 02241204152D          

 16 17  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
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3D MOL for HMDB0245370 (2,2',4,4'-Tetrachlorobiphenyl)

HMDB0245370
     RDKit          3D
2,2',4,4'-Tetrachlorobiphenyl
 22 23  0  0  0  0  0  0  0  0999 V2000
   -5.2458    0.3511    0.3735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5033    0.2333    0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7852   -0.4465    1.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4142   -0.5355    1.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7357    0.0472    0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -0.0618   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889   -1.2987   -0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6710   -1.4600   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5079   -0.3581   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2525   -0.5310   -0.3491 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9077    0.8721   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5383    1.0413    0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8847    2.6588    0.2975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4443    0.7143   -0.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5765    1.4317   -2.2291 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8385    0.8085   -0.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3141   -0.8811    2.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7992   -1.0558    1.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6628   -2.1745   -0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0782   -2.4554   -0.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218    1.7625    0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3716    1.3378   -1.5771 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  2  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
  5 14  1  0
 14 15  1  0
 14 16  2  0
 16  2  1  0
 12  6  1  0
  3 17  1  0
  4 18  1  0
  7 19  1  0
  8 20  1  0
 11 21  1  0
 16 22  1  0
M  END
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3D SDF for HMDB0245370 (2,2',4,4'-Tetrachlorobiphenyl)


  Mrv0541 02241204152D          

 16 17  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245370

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=CC=C(C(Cl)=C1)C1=CC=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl4/c13-7-1-3-9(11(15)5-7)10-4-2-8(14)6-12(10)16/h1-6H

> <INCHI_KEY>
QORAVNMWUNPXAO-UHFFFAOYSA-N

> <FORMULA>
C12H6Cl4

> <MOLECULAR_WEIGHT>
291.988

> <EXACT_MASS>
289.92236102

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.747000328267934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dichloro-1-(2,4-dichlorophenyl)benzene

> <ALOGPS_LOGP>
6.23

> <JCHEM_LOGP>
6.036649883333333

> <ALOGPS_LOGS>
-6.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
70.4134

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.04e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
PCBS

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0245370 (2,2',4,4'-Tetrachlorobiphenyl)

HMDB0245370
     RDKit          3D
2,2',4,4'-Tetrachlorobiphenyl
 22 23  0  0  0  0  0  0  0  0999 V2000
   -5.2458    0.3511    0.3735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5033    0.2333    0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7852   -0.4465    1.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4142   -0.5355    1.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7357    0.0472    0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -0.0618   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889   -1.2987   -0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6710   -1.4600   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5079   -0.3581   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2525   -0.5310   -0.3491 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9077    0.8721   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5383    1.0413    0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8847    2.6588    0.2975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4443    0.7143   -0.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5765    1.4317   -2.2291 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8385    0.8085   -0.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3141   -0.8811    2.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7992   -1.0558    1.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6628   -2.1745   -0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0782   -2.4554   -0.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218    1.7625    0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3716    1.3378   -1.5771 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  2  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
  5 14  1  0
 14 15  1  0
 14 16  2  0
 16  2  1  0
 12  6  1  0
  3 17  1  0
  4 18  1  0
  7 19  1  0
  8 20  1  0
 11 21  1  0
 16 22  1  0
M  END
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PDB for HMDB0245370 (2,2',4,4'-Tetrachlorobiphenyl)

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 Cl   UNK     0       1.334  -0.770   0.000  0.00  0.00          Cl+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    7 Cl   UNK     0      -1.334  -5.390   0.000  0.00  0.00          Cl+0
HETATM    8  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   13 Cl   UNK     0       1.334 -11.550   0.000  0.00  0.00          Cl+0
HETATM   14  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   16 Cl   UNK     0      -1.334  -6.930   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    2                                                       
CONECT    9    5   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14    9   16                                                  
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END
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3D PDB for HMDB0245370 (2,2',4,4'-Tetrachlorobiphenyl)

COMPND    HMDB0245370
HETATM    1 CL1  UNL     1      -5.246   0.351   0.374  1.00  0.00          CL  
HETATM    2  C1  UNL     1      -3.503   0.233   0.260  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.785  -0.447   1.250  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.414  -0.535   1.152  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.736   0.047   0.072  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.715  -0.062  -0.032  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.289  -1.299  -0.220  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.671  -1.460  -0.320  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.508  -0.358  -0.229  1.00  0.00           C  
HETATM   10 CL2  UNL     1       5.253  -0.531  -0.349  1.00  0.00          CL  
HETATM   11  C9  UNL     1       2.908   0.872  -0.040  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.538   1.041   0.060  1.00  0.00           C  
HETATM   13 CL3  UNL     1       0.885   2.659   0.298  1.00  0.00          CL  
HETATM   14  C11 UNL     1      -1.444   0.714  -0.897  1.00  0.00           C  
HETATM   15 CL4  UNL     1      -0.577   1.432  -2.229  1.00  0.00          CL  
HETATM   16  C12 UNL     1      -2.839   0.808  -0.803  1.00  0.00           C  
HETATM   17  H1  UNL     1      -3.314  -0.881   2.061  1.00  0.00           H  
HETATM   18  H2  UNL     1      -0.799  -1.056   1.899  1.00  0.00           H  
HETATM   19  H3  UNL     1       0.663  -2.175  -0.295  1.00  0.00           H  
HETATM   20  H4  UNL     1       3.078  -2.455  -0.468  1.00  0.00           H  
HETATM   21  H5  UNL     1       3.522   1.762   0.036  1.00  0.00           H  
HETATM   22  H6  UNL     1      -3.372   1.338  -1.577  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   14
CONECT    6    7    7   12
CONECT    7    8   19
CONECT    8    9    9   20
CONECT    9   10   11
CONECT   11   12   12   21
CONECT   12   13
CONECT   14   15   16   16
CONECT   16   22
END
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SMILES for HMDB0245370 (2,2',4,4'-Tetrachlorobiphenyl)

ClC1=CC=C(C(Cl)=C1)C1=CC=C(Cl)C=C1Cl
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INCHI for HMDB0245370 (2,2',4,4'-Tetrachlorobiphenyl)

InChI=1S/C12H6Cl4/c13-7-1-3-9(11(15)5-7)10-4-2-8(14)6-12(10)16/h1-6H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,2',4,4'-TetrachlorodiphenylChEBI
2,4,2',4'-TetrachlorobiphenylChEBI
PCB 47ChEBI
2,2',4,4'-TeCBHMDB
2,4,2',4'-TCBHMDB
24-TCBHMDB
Chemical FormulaC12H6Cl4
Average Molecular Weight291.988
Monoisotopic Molecular Weight289.92236102
IUPAC Name2,4-dichloro-1-(2,4-dichlorophenyl)benzene
Traditional NamePCBS
CAS Registry NumberNot Available
SMILES
ClC1=CC=C(C(Cl)=C1)C1=CC=C(Cl)C=C1Cl
InChI Identifier
InChI=1S/C12H6Cl4/c13-7-1-3-9(11(15)5-7)10-4-2-8(14)6-12(10)16/h1-6H
InChI KeyQORAVNMWUNPXAO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as polychlorinated biphenyls. These are organic compounds containing at least two chlorine atoms attached to either benzene ring of the biphenyl moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBiphenyls and derivatives
Direct ParentPolychlorinated biphenyls
Alternative Parents
Substituents
  • Polychlorinated biphenyl
  • 1,3-dichlorobenzene
  • Halobenzene
  • Chlorobenzene
  • Aryl halide
  • Aryl chloride
  • Hydrocarbon derivative
  • Organochloride
  • Organohalogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
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
logP6.23ALOGPS
logP6.04ChemAxon
logS-7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity70.41 m³·mol⁻¹ChemAxon
Polarizability26.75 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]+153.64530932474
DeepCCS[M-H]-151.28730932474
DeepCCS[M-2H]-184.29530932474
DeepCCS[M+Na]+159.73830932474
AllCCS[M+H]+153.132859911
AllCCS[M+H-H2O]+149.432859911
AllCCS[M+NH4]+156.632859911
AllCCS[M+Na]+157.632859911
AllCCS[M-H]-133.332859911
AllCCS[M+Na-2H]-132.632859911
AllCCS[M+HCOO]-131.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202222.3154 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.45 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2542.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid846.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid336.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid620.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid438.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid914.6 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 Acid929.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)363.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1902.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid961.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1838.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid735.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid608.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate775.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA398.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water116.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,2',4,4'-TetrachlorobiphenylClC1=CC=C(C(Cl)=C1)C1=CC=C(Cl)C=C1Cl2730.2Standard polar33892256
2,2',4,4'-TetrachlorobiphenylClC1=CC=C(C(Cl)=C1)C1=CC=C(Cl)C=C1Cl1913.8Standard non polar33892256
2,2',4,4'-TetrachlorobiphenylClC1=CC=C(C(Cl)=C1)C1=CC=C(Cl)C=C1Cl1953.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,2',4,4'-Tetrachlorobiphenyl GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-1190000000-28e1bf9826c7ac8e60b52021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,2',4,4'-Tetrachlorobiphenyl GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-006x-2490000000-7aeff2f2bec1bcb0a9c12014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',4,4'-Tetrachlorobiphenyl 10V, Positive-QTOFsplash10-0006-0090000000-214a65b3c17bb037ed6c2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',4,4'-Tetrachlorobiphenyl 20V, Positive-QTOFsplash10-0006-0090000000-214a65b3c17bb037ed6c2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',4,4'-Tetrachlorobiphenyl 40V, Positive-QTOFsplash10-0006-0090000000-71252a6d99dcc9e0add92016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',4,4'-Tetrachlorobiphenyl 10V, Negative-QTOFsplash10-000i-0090000000-1092903c6d198021f59a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',4,4'-Tetrachlorobiphenyl 20V, Negative-QTOFsplash10-000i-0090000000-1092903c6d198021f59a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',4,4'-Tetrachlorobiphenyl 40V, Negative-QTOFsplash10-000i-0190000000-1ad516f63587dc60dadc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',4,4'-Tetrachlorobiphenyl 10V, Positive-QTOFsplash10-0006-0090000000-ebc4bc6a9154ade1216d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',4,4'-Tetrachlorobiphenyl 20V, Positive-QTOFsplash10-0006-0090000000-ebc4bc6a9154ade1216d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',4,4'-Tetrachlorobiphenyl 40V, Positive-QTOFsplash10-0006-0490000000-c3171971b3d7dad8a8172021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',4,4'-Tetrachlorobiphenyl 10V, Negative-QTOFsplash10-000i-0090000000-a0109030c31ebbacd6ce2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',4,4'-Tetrachlorobiphenyl 20V, Negative-QTOFsplash10-000i-0090000000-a0109030c31ebbacd6ce2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',4,4'-Tetrachlorobiphenyl 40V, Negative-QTOFsplash10-0019-3090000000-41d053d873e69a91f16d2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID16182
KEGG Compound IDC14247
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound17097
PDB IDNot Available
ChEBI ID34204
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. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]