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Showing metabocard for 4-Hydroxy-2,2',3,4',5,5',6-heptachlorobiphenyl (HMDB0246441)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:27:39 UTC
Update Date2021-09-26 22:55:31 UTC
HMDB IDHMDB0246441
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Hydroxy-2,2',3,4',5,5',6-heptachlorobiphenyl
Description2,2',3,4',5,5',6-heptachloro-[1,1'-biphenyl]-4-ol, also known as 4-hydroxy-PCB 187, 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',3,4',5,5',6-heptachloro-[1,1'-biphenyl]-4-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-hydroxy-2,2',3,4',5,5',6-heptachlorobiphenyl is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Hydroxy-2,2',3,4',5,5',6-heptachlorobiphenyl 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 HMDB0246441 (4-Hydroxy-2,2',3,4',5,5',6-heptachlorobiphenyl)


  Mrv1572011241503092D          

 20 21  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 O   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
    2.1434   -1.2375    0.0000 Cl  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
   -0.7145   -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   -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
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Cl  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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
Download

3D MOL for HMDB0246441 (4-Hydroxy-2,2',3,4',5,5',6-heptachlorobiphenyl)

HMDB0246441
     RDKit          3D
4-Hydroxy-2,2',3,4',5,5',6-heptachlorobiphenyl
 23 24  0  0  0  0  0  0  0  0999 V2000
   -4.6418   -0.2082    0.7023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2592   -0.1395    0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6753   -0.4436   -0.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7270   -0.9192   -1.9982 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3032   -0.3819   -0.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6075   -0.7827   -2.4449 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4708   -0.0086    0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9730    0.0423   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5471    1.2128   -0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8972    1.2892   -0.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5579    2.8065   -1.3498 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6673    0.1709   -0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3894    0.3095   -0.8811 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1145   -1.0103   -0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7636   -1.0656    0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9837   -2.5271    0.6998 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0459    0.2973    1.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028    0.7737    2.7029 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4281    0.2338    1.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1546    0.6242    3.1145 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.2359   -0.4782   -0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9125    2.0903   -0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7460   -1.8858    0.0569 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
  3  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
  7 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19  2  1  0
 15  8  1  0
  1 21  1  0
  9 22  1  0
 14 23  1  0
M  END
Download

3D SDF for HMDB0246441 (4-Hydroxy-2,2',3,4',5,5',6-heptachlorobiphenyl)


  Mrv1572011241503092D          

 20 21  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 O   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
    2.1434   -1.2375    0.0000 Cl  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
   -0.7145   -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   -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
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Cl  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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246441

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=C(Cl)C(Cl)=C(C(Cl)=C1Cl)C1=CC(Cl)=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl7O/c13-4-2-6(15)5(14)1-3(4)7-8(16)10(18)12(20)11(19)9(7)17/h1-2,20H

> <INCHI_KEY>
RPXRFGDJHIVRSM-UHFFFAOYSA-N

> <FORMULA>
C12H3Cl7O

> <MOLECULAR_WEIGHT>
411.31

> <EXACT_MASS>
407.8003586

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
33.85681434962359

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2',3,4',5,5',6-heptachloro-[1,1'-biphenyl]-4-ol

> <ALOGPS_LOGP>
7.65

> <JCHEM_LOGP>
7.545218590666667

> <ALOGPS_LOGS>
-7.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.312699470067669

> <JCHEM_PKA_STRONGEST_BASIC>
-8.162350899435385

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
86.80869999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.81e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2',3,4',5,5',6-heptachloro-[1,1'-biphenyl]-4-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0246441 (4-Hydroxy-2,2',3,4',5,5',6-heptachlorobiphenyl)

HMDB0246441
     RDKit          3D
4-Hydroxy-2,2',3,4',5,5',6-heptachlorobiphenyl
 23 24  0  0  0  0  0  0  0  0999 V2000
   -4.6418   -0.2082    0.7023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2592   -0.1395    0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6753   -0.4436   -0.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7270   -0.9192   -1.9982 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3032   -0.3819   -0.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6075   -0.7827   -2.4449 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4708   -0.0086    0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9730    0.0423   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5471    1.2128   -0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8972    1.2892   -0.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5579    2.8065   -1.3498 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6673    0.1709   -0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3894    0.3095   -0.8811 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1145   -1.0103   -0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7636   -1.0656    0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9837   -2.5271    0.6998 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0459    0.2973    1.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028    0.7737    2.7029 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4281    0.2338    1.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1546    0.6242    3.1145 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.2359   -0.4782   -0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9125    2.0903   -0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7460   -1.8858    0.0569 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
  3  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
  7 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19  2  1  0
 15  8  1  0
  1 21  1  0
  9 22  1  0
 14 23  1  0
M  END
Download

PDB for HMDB0246441 (4-Hydroxy-2,2',3,4',5,5',6-heptachlorobiphenyl)

HEADER    PROTEIN                                 24-NOV-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-NOV-15         0                                  
HETATM    1  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+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 Cl   UNK     0       4.001  -2.310   0.000  0.00  0.00          Cl+0
HETATM    5  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6 Cl   UNK     0       4.001  -5.390   0.000  0.00  0.00          Cl+0
HETATM    7  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    9 Cl   UNK     0      -1.334  -5.390   0.000  0.00  0.00          Cl+0
HETATM   10  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   11 Cl   UNK     0      -1.334  -2.310   0.000  0.00  0.00          Cl+0
HETATM   12  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   15 Cl   UNK     0       4.001 -10.010   0.000  0.00  0.00          Cl+0
HETATM   16  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   17 Cl   UNK     0       1.334 -11.550   0.000  0.00  0.00          Cl+0
HETATM   18  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   20 Cl   UNK     0      -1.334  -6.930   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   12                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    2   11                                                  
CONECT   11   10                                                            
CONECT   12    7   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   12   20                                                  
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END
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3D PDB for HMDB0246441 (4-Hydroxy-2,2',3,4',5,5',6-heptachlorobiphenyl)

COMPND    HMDB0246441
HETATM    1  O1  UNL     1      -4.642  -0.208   0.702  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.259  -0.139   0.532  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.675  -0.444  -0.679  1.00  0.00           C  
HETATM    4 CL1  UNL     1      -3.727  -0.919  -1.998  1.00  0.00          CL  
HETATM    5  C3  UNL     1      -1.303  -0.382  -0.870  1.00  0.00           C  
HETATM    6 CL2  UNL     1      -0.607  -0.783  -2.445  1.00  0.00          CL  
HETATM    7  C4  UNL     1      -0.471  -0.009   0.164  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.973   0.042  -0.085  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.547   1.213  -0.537  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.897   1.289  -0.778  1.00  0.00           C  
HETATM   11 CL3  UNL     1       3.558   2.807  -1.350  1.00  0.00          CL  
HETATM   12  C8  UNL     1       3.667   0.171  -0.560  1.00  0.00           C  
HETATM   13 CL4  UNL     1       5.389   0.310  -0.881  1.00  0.00          CL  
HETATM   14  C9  UNL     1       3.115  -1.010  -0.109  1.00  0.00           C  
HETATM   15  C10 UNL     1       1.764  -1.066   0.126  1.00  0.00           C  
HETATM   16 CL5  UNL     1       0.984  -2.527   0.700  1.00  0.00          CL  
HETATM   17  C11 UNL     1      -1.046   0.297   1.378  1.00  0.00           C  
HETATM   18 CL6  UNL     1      -0.003   0.774   2.703  1.00  0.00          CL  
HETATM   19  C12 UNL     1      -2.428   0.234   1.566  1.00  0.00           C  
HETATM   20 CL7  UNL     1      -3.155   0.624   3.114  1.00  0.00          CL  
HETATM   21  H1  UNL     1      -5.236  -0.478  -0.048  1.00  0.00           H  
HETATM   22  H2  UNL     1       0.912   2.090  -0.703  1.00  0.00           H  
HETATM   23  H3  UNL     1       3.746  -1.886   0.057  1.00  0.00           H  
CONECT    1    2   21
CONECT    2    3    3   19
CONECT    3    4    5
CONECT    5    6    7    7
CONECT    7    8   17
CONECT    8    9    9   15
CONECT    9   10   22
CONECT   10   11   12   12
CONECT   12   13   14
CONECT   14   15   15   23
CONECT   15   16
CONECT   17   18   19   19
CONECT   19   20
END
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SMILES for HMDB0246441 (4-Hydroxy-2,2',3,4',5,5',6-heptachlorobiphenyl)

OC1=C(Cl)C(Cl)=C(C(Cl)=C1Cl)C1=CC(Cl)=C(Cl)C=C1Cl
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INCHI for HMDB0246441 (4-Hydroxy-2,2',3,4',5,5',6-heptachlorobiphenyl)

InChI=1S/C12H3Cl7O/c13-4-2-6(15)5(14)1-3(4)7-8(16)10(18)12(20)11(19)9(7)17/h1-2,20H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,2',3,4',5,5',6-Heptachloro-4-biphenylolKegg
4-Hydroxy-PCB 187Kegg
Chemical FormulaC12H3Cl7O
Average Molecular Weight411.31
Monoisotopic Molecular Weight407.8003586
IUPAC Name2,2',3,4',5,5',6-heptachloro-[1,1'-biphenyl]-4-ol
Traditional Name2,2',3,4',5,5',6-heptachloro-[1,1'-biphenyl]-4-ol
CAS Registry NumberNot Available
SMILES
OC1=C(Cl)C(Cl)=C(C(Cl)=C1Cl)C1=CC(Cl)=C(Cl)C=C1Cl
InChI Identifier
InChI=1S/C12H3Cl7O/c13-4-2-6(15)5(14)1-3(4)7-8(16)10(18)12(20)11(19)9(7)17/h1-2,20H
InChI KeyRPXRFGDJHIVRSM-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
  • 3-halophenol
  • 2-halophenol
  • 3-chlorophenol
  • 2-chlorophenol
  • Chlorobenzene
  • Halobenzene
  • Phenol
  • Aryl halide
  • Aryl chloride
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Organohalogen compound
  • Organochloride
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
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
logP7.65ALOGPS
logP7.55ChemAxon
logS-7.4ALOGPS
pKa (Strongest Acidic)5.31ChemAxon
pKa (Strongest Basic)-8.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity86.81 m³·mol⁻¹ChemAxon
Polarizability33.86 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]+168.57130932474
DeepCCS[M-H]-166.21330932474
DeepCCS[M-2H]-199.67530932474
DeepCCS[M+Na]+174.90330932474
AllCCS[M+H]+168.232859911
AllCCS[M+H-H2O]+165.432859911
AllCCS[M+NH4]+170.932859911
AllCCS[M+Na]+171.732859911
AllCCS[M-H]-114.332859911
AllCCS[M+Na-2H]-112.832859911
AllCCS[M+HCOO]-111.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Hydroxy-2,2',3,4',5,5',6-heptachlorobiphenylOC1=C(Cl)C(Cl)=C(C(Cl)=C1Cl)C1=CC(Cl)=C(Cl)C=C1Cl4181.2Standard polar33892256
4-Hydroxy-2,2',3,4',5,5',6-heptachlorobiphenylOC1=C(Cl)C(Cl)=C(C(Cl)=C1Cl)C1=CC(Cl)=C(Cl)C=C1Cl2609.6Standard non polar33892256
4-Hydroxy-2,2',3,4',5,5',6-heptachlorobiphenylOC1=C(Cl)C(Cl)=C(C(Cl)=C1Cl)C1=CC(Cl)=C(Cl)C=C1Cl2599.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxy-2,2',3,4',5,5',6-heptachlorobiphenyl GC-MS (Non-derivatized) - 70eV, Positivesplash10-0bt9-0103900000-73c772c25a8504d9fe182021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxy-2,2',3,4',5,5',6-heptachlorobiphenyl GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxy-2,2',3,4',5,5',6-heptachlorobiphenyl GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxy-2,2',3,4',5,5',6-heptachlorobiphenyl GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-2,2',3,4',5,5',6-heptachlorobiphenyl 10V, Positive-QTOFsplash10-0a4i-0000900000-3c1a46717e23464fb7d72019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-2,2',3,4',5,5',6-heptachlorobiphenyl 20V, Positive-QTOFsplash10-0a4i-0002900000-94a469809b9ed998afeb2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-2,2',3,4',5,5',6-heptachlorobiphenyl 40V, Positive-QTOFsplash10-001i-0029300000-cc604e468f965b401ff32019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-2,2',3,4',5,5',6-heptachlorobiphenyl 10V, Negative-QTOFsplash10-0a4i-0000900000-3e71fc8952d6bdeb31a52019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-2,2',3,4',5,5',6-heptachlorobiphenyl 20V, Negative-QTOFsplash10-0a4i-0000900000-326c9e64f3af566fd0892019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-2,2',3,4',5,5',6-heptachlorobiphenyl 40V, Negative-QTOFsplash10-0a4i-0011900000-57dbc8a7680f2aca5b3b2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-2,2',3,4',5,5',6-heptachlorobiphenyl 10V, Positive-QTOFsplash10-0a4i-0000900000-ccdf27bfc1b9a92996442021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-2,2',3,4',5,5',6-heptachlorobiphenyl 20V, Positive-QTOFsplash10-0a4i-0000900000-ccdf27bfc1b9a92996442021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-2,2',3,4',5,5',6-heptachlorobiphenyl 40V, Positive-QTOFsplash10-0a4i-0011900000-1cedf1e0eed69723d1eb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-2,2',3,4',5,5',6-heptachlorobiphenyl 10V, Negative-QTOFsplash10-0a4i-0000900000-61ec5f1b630abdc9d0752021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-2,2',3,4',5,5',6-heptachlorobiphenyl 20V, Negative-QTOFsplash10-0a4i-0000900000-61ec5f1b630abdc9d0752021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-2,2',3,4',5,5',6-heptachlorobiphenyl 40V, Negative-QTOFsplash10-0a4i-0031900000-0873f9941dd91f27c56d2021-10-12Wishart 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 ID154960
KEGG Compound IDC14382
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 ]