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Showing metabocard for 2,2',3,4',5',6-Hexachlorobiphenyl (HMDB0246230)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:15:55 UTC
Update Date2021-09-26 22:55:09 UTC
HMDB IDHMDB0246230
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,2',3,4',5',6-Hexachlorobiphenyl
Description2,2',3,4',5',6-Hexachlorobiphenyl 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. 2,2',3,4',5',6-Hexachlorobiphenyl is formally rated as a carcinogen (by IARC 1) and is also a potentially toxic compound. Based on a literature review very few articles have been published on 2,2',3,4',5',6-Hexachlorobiphenyl. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,2',3,4',5',6-hexachlorobiphenyl is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,2',3,4',5',6-Hexachlorobiphenyl 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.
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0246230 (2,2',3,4',5',6-Hexachlorobiphenyl)


  Mrv0541 02241204282D          

 18 19  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
    2.1434   -2.8875    0.0000 Cl  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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  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
    2.1434   -3.7125    0.0000 Cl  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
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  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  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
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3D MOL for HMDB0246230 (2,2',3,4',5',6-Hexachlorobiphenyl)

HMDB0246230
     RDKit          3D
2,2',3,4',5',6-Hexachlorobiphenyl
 22 23  0  0  0  0  0  0  0  0999 V2000
   -5.2034   -0.4584   -0.3506 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4512   -0.3203   -0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6456   -0.5636   -1.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608   -0.4549   -1.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2433   -0.7629   -2.5958 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6536   -0.1018   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8159    0.0123    0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5895   -1.0644    0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400   -2.6196    0.7614 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9663   -0.9294    0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5016    0.3063    0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7337    1.3868   -0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4367    2.9672   -0.4731 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3732    1.2404   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3264    2.5898   -0.6483 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4589    0.1416    1.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8476    0.0337    0.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8822    0.3419    2.3505 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1076   -0.8405   -2.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6012   -1.7641    0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5716    0.4428    0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0019    0.4171    1.9901 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  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
  6 16  1  0
 16 17  2  0
 17 18  1  0
 17  2  1  0
 14  7  1  0
  3 19  1  0
 10 20  1  0
 11 21  1  0
 16 22  1  0
M  END
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3D SDF for HMDB0246230 (2,2',3,4',5',6-Hexachlorobiphenyl)


  Mrv0541 02241204282D          

 18 19  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
    2.1434   -2.8875    0.0000 Cl  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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  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
    2.1434   -3.7125    0.0000 Cl  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
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  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  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246230

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl6/c13-6-1-2-7(14)12(18)11(6)5-3-9(16)10(17)4-8(5)15/h1-4H

> <INCHI_KEY>
LKHLFUVHHXCNJH-UHFFFAOYSA-N

> <FORMULA>
C12H4Cl6

> <MOLECULAR_WEIGHT>
360.878

> <EXACT_MASS>
357.84441637

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
30.691263588337648

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4-trichloro-5-(2,3,6-trichlorophenyl)benzene

> <ALOGPS_LOGP>
7.28

> <JCHEM_LOGP>
7.244739236

> <ALOGPS_LOGS>
-8.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
80.023

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.22e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4-trichloro-5-(2,3,6-trichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0246230 (2,2',3,4',5',6-Hexachlorobiphenyl)

HMDB0246230
     RDKit          3D
2,2',3,4',5',6-Hexachlorobiphenyl
 22 23  0  0  0  0  0  0  0  0999 V2000
   -5.2034   -0.4584   -0.3506 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4512   -0.3203   -0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6456   -0.5636   -1.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608   -0.4549   -1.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2433   -0.7629   -2.5958 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6536   -0.1018   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8159    0.0123    0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5895   -1.0644    0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400   -2.6196    0.7614 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9663   -0.9294    0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5016    0.3063    0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7337    1.3868   -0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4367    2.9672   -0.4731 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3732    1.2404   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3264    2.5898   -0.6483 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4589    0.1416    1.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8476    0.0337    0.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8822    0.3419    2.3505 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1076   -0.8405   -2.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6012   -1.7641    0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5716    0.4428    0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0019    0.4171    1.9901 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  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
  6 16  1  0
 16 17  2  0
 17 18  1  0
 17  2  1  0
 14  7  1  0
  3 19  1  0
 10 20  1  0
 11 21  1  0
 16 22  1  0
M  END
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PDB for HMDB0246230 (2,2',3,4',5',6-Hexachlorobiphenyl)

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 Cl   UNK     0       4.001  -5.390   0.000  0.00  0.00          Cl+0
HETATM    6  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    9 Cl   UNK     0      -1.334  -2.310   0.000  0.00  0.00          Cl+0
HETATM   10  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   12 Cl   UNK     0       4.001  -6.930   0.000  0.00  0.00          Cl+0
HETATM   13  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   16 Cl   UNK     0      -1.334 -10.010   0.000  0.00  0.00          Cl+0
HETATM   17  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   18 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    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    2    9                                                  
CONECT    9    8                                                            
CONECT   10    6   11   17                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   10   18                                                  
CONECT   18   17                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END
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3D PDB for HMDB0246230 (2,2',3,4',5',6-Hexachlorobiphenyl)

COMPND    HMDB0246230
HETATM    1 CL1  UNL     1      -5.203  -0.458  -0.351  1.00  0.00          CL  
HETATM    2  C1  UNL     1      -3.451  -0.320  -0.224  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.646  -0.564  -1.314  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.261  -0.455  -1.216  1.00  0.00           C  
HETATM    5 CL2  UNL     1      -0.243  -0.763  -2.596  1.00  0.00          CL  
HETATM    6  C4  UNL     1      -0.654  -0.102  -0.030  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.816   0.012   0.070  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.589  -1.064   0.420  1.00  0.00           C  
HETATM    9 CL3  UNL     1       0.840  -2.620   0.761  1.00  0.00          CL  
HETATM   10  C7  UNL     1       2.966  -0.929   0.506  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.502   0.306   0.230  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.734   1.387  -0.121  1.00  0.00           C  
HETATM   13 CL4  UNL     1       3.437   2.967  -0.473  1.00  0.00          CL  
HETATM   14  C10 UNL     1       1.373   1.240  -0.203  1.00  0.00           C  
HETATM   15 CL5  UNL     1       0.326   2.590  -0.648  1.00  0.00          CL  
HETATM   16  C11 UNL     1      -1.459   0.142   1.061  1.00  0.00           C  
HETATM   17  C12 UNL     1      -2.848   0.034   0.966  1.00  0.00           C  
HETATM   18 CL6  UNL     1      -3.882   0.342   2.350  1.00  0.00          CL  
HETATM   19  H1  UNL     1      -3.108  -0.841  -2.248  1.00  0.00           H  
HETATM   20  H2  UNL     1       3.601  -1.764   0.781  1.00  0.00           H  
HETATM   21  H3  UNL     1       4.572   0.443   0.288  1.00  0.00           H  
HETATM   22  H4  UNL     1      -1.002   0.417   1.990  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3   17
CONECT    3    4   19
CONECT    4    5    6    6
CONECT    6    7   16
CONECT    7    8    8   14
CONECT    8    9   10
CONECT   10   11   11   20
CONECT   11   12   21
CONECT   12   13   14   14
CONECT   14   15
CONECT   16   17   17   22
CONECT   17   18
END
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SMILES for HMDB0246230 (2,2',3,4',5',6-Hexachlorobiphenyl)

ClC1=CC(Cl)=C(C=C1Cl)C1=C(Cl)C=CC(Cl)=C1Cl
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INCHI for HMDB0246230 (2,2',3,4',5',6-Hexachlorobiphenyl)

InChI=1S/C12H4Cl6/c13-6-1-2-7(14)12(18)11(6)5-3-9(16)10(17)4-8(5)15/h1-4H
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SynonymsNot Available
Chemical FormulaC12H4Cl6
Average Molecular Weight360.878
Monoisotopic Molecular Weight357.84441637
IUPAC Name1,2,4-trichloro-5-(2,3,6-trichlorophenyl)benzene
Traditional Name1,2,4-trichloro-5-(2,3,6-trichlorophenyl)benzene
CAS Registry NumberNot Available
SMILES
ClC1=CC(Cl)=C(C=C1Cl)C1=C(Cl)C=CC(Cl)=C1Cl
InChI Identifier
InChI=1S/C12H4Cl6/c13-6-1-2-7(14)12(18)11(6)5-3-9(16)10(17)4-8(5)15/h1-4H
InChI KeyLKHLFUVHHXCNJH-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
  • Halobenzene
  • Chlorobenzene
  • Aryl halide
  • Aryl chloride
  • Hydrocarbon derivative
  • Organochloride
  • Organohalogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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
logP7.28ALOGPS
logP7.24ChemAxon
logS-8.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity80.02 m³·mol⁻¹ChemAxon
Polarizability30.69 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]+163.38530932474
DeepCCS[M-H]-161.02730932474
DeepCCS[M-2H]-193.91230932474
DeepCCS[M+Na]+169.47830932474
AllCCS[M+H]+159.632859911
AllCCS[M+H-H2O]+156.432859911
AllCCS[M+NH4]+162.632859911
AllCCS[M+Na]+163.532859911
AllCCS[M-H]-108.032859911
AllCCS[M+Na-2H]-106.432859911
AllCCS[M+HCOO]-104.832859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202222.7632 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.19 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2247.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid835.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid330.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid644.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid446.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid970.8 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 Acid893.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)454.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1855.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid849.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2087.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid749.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid611.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate920.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA524.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water168.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,2',3,4',5',6-HexachlorobiphenylClC1=CC(Cl)=C(C=C1Cl)C1=C(Cl)C=CC(Cl)=C1Cl3035.2Standard polar33892256
2,2',3,4',5',6-HexachlorobiphenylClC1=CC(Cl)=C(C=C1Cl)C1=C(Cl)C=CC(Cl)=C1Cl2189.9Standard non polar33892256
2,2',3,4',5',6-HexachlorobiphenylClC1=CC(Cl)=C(C=C1Cl)C1=C(Cl)C=CC(Cl)=C1Cl2218.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,2',3,4',5',6-Hexachlorobiphenyl GC-MS (Non-derivatized) - 70eV, Positivesplash10-0bt9-0239000000-587ab3e2885aa8b01c202021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,2',3,4',5',6-Hexachlorobiphenyl GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-03dl-2659000000-7758cfffe459a2a6014d2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',3,4',5',6-Hexachlorobiphenyl 10V, Positive-QTOFsplash10-0a4i-0009000000-42a6ee27c40df4f3b4ad2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',3,4',5',6-Hexachlorobiphenyl 20V, Positive-QTOFsplash10-0a4i-0009000000-00cae1550878e43c6ca82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',3,4',5',6-Hexachlorobiphenyl 40V, Positive-QTOFsplash10-0a4i-0019000000-0729681d41a64ded68412016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',3,4',5',6-Hexachlorobiphenyl 10V, Negative-QTOFsplash10-0a4i-0009000000-bcd0e2c5bffaef0a9cf62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',3,4',5',6-Hexachlorobiphenyl 20V, Negative-QTOFsplash10-0a4i-0009000000-bcd0e2c5bffaef0a9cf62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',3,4',5',6-Hexachlorobiphenyl 40V, Negative-QTOFsplash10-0a4i-0129000000-6c308274415681f7826a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',3,4',5',6-Hexachlorobiphenyl 10V, Positive-QTOFsplash10-0a4i-0009000000-df7a45438bba66dda2212021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',3,4',5',6-Hexachlorobiphenyl 20V, Positive-QTOFsplash10-0a4i-0009000000-df7a45438bba66dda2212021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',3,4',5',6-Hexachlorobiphenyl 40V, Positive-QTOFsplash10-0a4i-0039000000-a500418716a074b71d6c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',3,4',5',6-Hexachlorobiphenyl 10V, Negative-QTOFsplash10-0a4i-0009000000-78bafa0445818d9cc4ba2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',3,4',5',6-Hexachlorobiphenyl 20V, Negative-QTOFsplash10-0a4i-0009000000-78bafa0445818d9cc4ba2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',3,4',5',6-Hexachlorobiphenyl 40V, Negative-QTOFsplash10-0pb9-0079000000-3c11e739c790e4f14ac32021-10-12Wishart LabView Spectrum
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 ID34851
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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. 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 ]