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Showing metabocard for 3,3',4',5-Tetrachlorobiphenyl-4-OL (HMDB0244389)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:33:08 UTC
Update Date2021-09-26 22:52:05 UTC
HMDB IDHMDB0244389
Secondary Accession NumbersNone
Metabolite Identification
Common Name3,3',4',5-Tetrachlorobiphenyl-4-OL
Description3,3',4',5-tetrachloro-[1,1'-biphenyl]-4-ol 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 3,3',4',5-tetrachloro-[1,1'-biphenyl]-4-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3,3',4',5-tetrachlorobiphenyl-4-ol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3,3',4',5-Tetrachlorobiphenyl-4-OL 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 HMDB0244389 (3,3',4',5-Tetrachlorobiphenyl-4-OL)


  Mrv0541 05041408212D          

 17 18  0  0  0  0            999 V2000
    1.4289   -2.4750    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
    0.0000   -2.4750    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
    0.0000   -4.1250    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
    0.7145   -3.7125    0.0000 C   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
    0.0000   -1.6500    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
    0.0000   -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   -0.4125    0.0000 Cl  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
    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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  6  1  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
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3D MOL for HMDB0244389 (3,3',4',5-Tetrachlorobiphenyl-4-OL)

HMDB0244389
     RDKit          3D
3,3',4',5-Tetrachlorobiphenyl-4-OL
 23 24  0  0  0  0  0  0  0  0999 V2000
    4.7004   -0.1261   -0.4037 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3119   -0.0923   -0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6993   -0.0768    0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7127   -0.1007    2.3992 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3218   -0.0434    1.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4919   -0.0240   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9598    0.0112    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575   -0.5802   -0.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1420   -0.5482   -0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7360    0.0830    0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4987    0.1167    0.4576 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9642    0.6793    1.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7483    1.4780    2.6508 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5873    0.6326    1.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1187   -0.0399   -1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4933   -0.0732   -1.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2737   -0.0934   -2.9450 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0893   -0.1362   -1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8251   -0.0310    2.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3441   -1.0967   -1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7958   -1.0077   -1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9822    1.0940    1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4779   -0.0251   -2.1253 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  2  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  1  0
 12 14  2  0
  6 15  1  0
 15 16  2  0
 16 17  1  0
 16  2  1  0
 14  7  1  0
  1 18  1  0
  5 19  1  0
  8 20  1  0
  9 21  1  0
 14 22  1  0
 15 23  1  0
M  END
Download

3D SDF for HMDB0244389 (3,3',4',5-Tetrachlorobiphenyl-4-OL)


  Mrv0541 05041408212D          

 17 18  0  0  0  0            999 V2000
    1.4289   -2.4750    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
    0.0000   -2.4750    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
    0.0000   -4.1250    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
    0.7145   -3.7125    0.0000 C   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
    0.0000   -1.6500    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
    0.0000   -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   -0.4125    0.0000 Cl  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
    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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  6  1  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244389

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl4O/c13-8-2-1-6(3-9(8)14)7-4-10(15)12(17)11(16)5-7/h1-5,17H

> <INCHI_KEY>
RQGVZEFZWFEKQR-UHFFFAOYSA-N

> <FORMULA>
C12H6Cl4O

> <MOLECULAR_WEIGHT>
307.987

> <EXACT_MASS>
305.917275642

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
28.057992440301422

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-dichloro-4-(3,4-dichlorophenyl)phenol

> <ALOGPS_LOGP>
5.91

> <JCHEM_LOGP>
5.733084561666666

> <ALOGPS_LOGS>
-5.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.396661211592547

> <JCHEM_PKA_STRONGEST_BASIC>
-7.497893031264796

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
72.3943

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.11e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dichloro-4-(3,4-dichlorophenyl)phenol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0244389 (3,3',4',5-Tetrachlorobiphenyl-4-OL)

HMDB0244389
     RDKit          3D
3,3',4',5-Tetrachlorobiphenyl-4-OL
 23 24  0  0  0  0  0  0  0  0999 V2000
    4.7004   -0.1261   -0.4037 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3119   -0.0923   -0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6993   -0.0768    0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7127   -0.1007    2.3992 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3218   -0.0434    1.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4919   -0.0240   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9598    0.0112    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575   -0.5802   -0.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1420   -0.5482   -0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7360    0.0830    0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4987    0.1167    0.4576 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9642    0.6793    1.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7483    1.4780    2.6508 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5873    0.6326    1.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1187   -0.0399   -1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4933   -0.0732   -1.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2737   -0.0934   -2.9450 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0893   -0.1362   -1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8251   -0.0310    2.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3441   -1.0967   -1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7958   -1.0077   -1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9822    1.0940    1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4779   -0.0251   -2.1253 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  2  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  1  0
 12 14  2  0
  6 15  1  0
 15 16  2  0
 16 17  1  0
 16  2  1  0
 14  7  1  0
  1 18  1  0
  5 19  1  0
  8 20  1  0
  9 21  1  0
 14 22  1  0
 15 23  1  0
M  END
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PDB for HMDB0244389 (3,3',4',5-Tetrachlorobiphenyl-4-OL)

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13 Cl   UNK     0       0.000   0.000   0.000  0.00  0.00          Cl+0
HETATM   14 Cl   UNK     0       0.000   0.000   0.000  0.00  0.00          Cl+0
HETATM   15 Cl   UNK     0       0.000   0.000   0.000  0.00  0.00          Cl+0
HETATM   16 Cl   UNK     0       0.000   0.000   0.000  0.00  0.00          Cl+0
HETATM   17  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    8                                                       
CONECT    3    6    9                                                       
CONECT    4    7   10                                                       
CONECT    5    7   11                                                       
CONECT    6    1    3    7                                                  
CONECT    7    4    5    6                                                  
CONECT    8    2    9   13                                                  
CONECT    9    3    8   14                                                  
CONECT   10    4   12   15                                                  
CONECT   11    5   12   16                                                  
CONECT   12   10   11   17                                                  
CONECT   13    8                                                            
CONECT   14    9                                                            
CONECT   15   10                                                            
CONECT   16   11                                                            
CONECT   17   12                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END
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3D PDB for HMDB0244389 (3,3',4',5-Tetrachlorobiphenyl-4-OL)

COMPND    HMDB0244389
HETATM    1  O1  UNL     1       4.700  -0.126  -0.404  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.312  -0.092  -0.257  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.699  -0.077   0.977  1.00  0.00           C  
HETATM    4 CL1  UNL     1       3.713  -0.101   2.399  1.00  0.00          CL  
HETATM    5  C3  UNL     1       1.322  -0.043   1.097  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.492  -0.024  -0.007  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.960   0.011   0.107  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.757  -0.580  -0.844  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.142  -0.548  -0.738  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.736   0.083   0.333  1.00  0.00           C  
HETATM   11 CL2  UNL     1      -5.499   0.117   0.458  1.00  0.00          CL  
HETATM   12  C9  UNL     1      -2.964   0.679   1.294  1.00  0.00           C  
HETATM   13 CL3  UNL     1      -3.748   1.478   2.651  1.00  0.00          CL  
HETATM   14  C10 UNL     1      -1.587   0.633   1.164  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.119  -0.040  -1.238  1.00  0.00           C  
HETATM   16  C12 UNL     1       2.493  -0.073  -1.366  1.00  0.00           C  
HETATM   17 CL4  UNL     1       3.274  -0.093  -2.945  1.00  0.00          CL  
HETATM   18  H1  UNL     1       5.089  -0.136  -1.335  1.00  0.00           H  
HETATM   19  H2  UNL     1       0.825  -0.031   2.068  1.00  0.00           H  
HETATM   20  H3  UNL     1      -1.344  -1.097  -1.718  1.00  0.00           H  
HETATM   21  H4  UNL     1      -3.796  -1.008  -1.476  1.00  0.00           H  
HETATM   22  H5  UNL     1      -0.982   1.094   1.907  1.00  0.00           H  
HETATM   23  H6  UNL     1       0.478  -0.025  -2.125  1.00  0.00           H  
CONECT    1    2   18
CONECT    2    3    3   16
CONECT    3    4    5
CONECT    5    6    6   19
CONECT    6    7   15
CONECT    7    8    8   14
CONECT    8    9   20
CONECT    9   10   10   21
CONECT   10   11   12
CONECT   12   13   14   14
CONECT   14   22
CONECT   15   16   16   23
CONECT   16   17
END
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SMILES for HMDB0244389 (3,3',4',5-Tetrachlorobiphenyl-4-OL)

OC1=C(Cl)C=C(C=C1Cl)C1=CC(Cl)=C(Cl)C=C1
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INCHI for HMDB0244389 (3,3',4',5-Tetrachlorobiphenyl-4-OL)

InChI=1S/C12H6Cl4O/c13-8-2-1-6(3-9(8)14)7-4-10(15)12(17)11(16)5-7/h1-5,17H
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SynonymsNot Available
Chemical FormulaC12H6Cl4O
Average Molecular Weight307.987
Monoisotopic Molecular Weight305.917275642
IUPAC Name2,6-dichloro-4-(3,4-dichlorophenyl)phenol
Traditional Name2,6-dichloro-4-(3,4-dichlorophenyl)phenol
CAS Registry NumberNot Available
SMILES
OC1=C(Cl)C=C(C=C1Cl)C1=CC(Cl)=C(Cl)C=C1
InChI Identifier
InChI=1S/C12H6Cl4O/c13-8-2-1-6(3-9(8)14)7-4-10(15)12(17)11(16)5-7/h1-5,17H
InChI KeyRQGVZEFZWFEKQR-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
  • 1,2-dichlorobenzene
  • 1,3-dichlorobenzene
  • 2-halophenol
  • 2-chlorophenol
  • Chlorobenzene
  • Halobenzene
  • Phenol
  • Aryl halide
  • Aryl chloride
  • Organochloride
  • Organohalogen compound
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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
logP5.91ALOGPS
logP5.73ChemAxon
logS-5.5ALOGPS
pKa (Strongest Acidic)6.4ChemAxon
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity72.39 m³·mol⁻¹ChemAxon
Polarizability28.06 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]+160.36830932474
DeepCCS[M-H]-158.0130932474
DeepCCS[M-2H]-190.89730932474
DeepCCS[M+Na]+166.46230932474
AllCCS[M+H]+155.532859911
AllCCS[M+H-H2O]+152.332859911
AllCCS[M+NH4]+158.532859911
AllCCS[M+Na]+159.432859911
AllCCS[M-H]-134.732859911
AllCCS[M+Na-2H]-133.732859911
AllCCS[M+HCOO]-132.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3,3',4',5-Tetrachlorobiphenyl-4-OLOC1=C(Cl)C=C(C=C1Cl)C1=CC(Cl)=C(Cl)C=C13424.9Standard polar33892256
3,3',4',5-Tetrachlorobiphenyl-4-OLOC1=C(Cl)C=C(C=C1Cl)C1=CC(Cl)=C(Cl)C=C12336.6Standard non polar33892256
3,3',4',5-Tetrachlorobiphenyl-4-OLOC1=C(Cl)C=C(C=C1Cl)C1=CC(Cl)=C(Cl)C=C12307.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3,3',4',5-Tetrachlorobiphenyl-4-OL GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-1069000000-24373a4cfeae25edaa4a2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,3',4',5-Tetrachlorobiphenyl-4-OL GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,3',4',5-Tetrachlorobiphenyl-4-OL GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,3',4',5-Tetrachlorobiphenyl-4-OL 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 - 3,3',4',5-Tetrachlorobiphenyl-4-OL 10V, Positive-QTOFsplash10-0a4i-0009000000-cce5b9a5933a4f825b1a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3',4',5-Tetrachlorobiphenyl-4-OL 20V, Positive-QTOFsplash10-0a4i-0009000000-cce5b9a5933a4f825b1a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3',4',5-Tetrachlorobiphenyl-4-OL 40V, Positive-QTOFsplash10-016u-0190000000-24fc9cf081129db73efa2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3',4',5-Tetrachlorobiphenyl-4-OL 10V, Negative-QTOFsplash10-0udi-0009000000-838c6befa10e057089bd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3',4',5-Tetrachlorobiphenyl-4-OL 20V, Negative-QTOFsplash10-0udi-0009000000-838c6befa10e057089bd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3',4',5-Tetrachlorobiphenyl-4-OL 40V, Negative-QTOFsplash10-0fsl-9665000000-39a228d6dc02a1ad06062021-10-12Wishart 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 ID106598
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 ]