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Showing metabocard for 1,2,3,4-Tetrachlorodibenzofuran (HMDB0258871)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 20:39:46 UTC
Update Date2021-09-26 23:16:05 UTC
HMDB IDHMDB0258871
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,2,3,4-Tetrachlorodibenzofuran
Description1,2,3,4-Tetrachlorodibenzofuran belongs to the class of organic compounds known as polychlorinated dibenzofurans. These are organic compounds containing two or more chlorine atoms attached to a dibenzofuran moiety. Most CDFs are produced in very small amounts as unwanted impurities of certain products and processes utilizing chlorinated compounds. 1,2,3,4-Tetrachlorodibenzofuran is an extremely weak basic (essentially neutral) compound (based on its pKa). 1,2,3,4-Tetrachlorodibenzofuran is a potentially toxic compound. The bacteria Sphingomonas, Brevibacterium, Terrabacter, and Staphylococcus auricularis degrade dibenzofuran to 2,2',3-trihydroxybiphenyl via dibenzofuran 4,4a-dioxygenase. Chlorinated dibenzofurans (CDFs) are a family of chemical that contain one to eight chlorine atoms attached to the carbon atoms of the parent chemical, dibenzofuran. Specifically AhR binds to the PCDF, translocates it to the nucleus and together with hydrocarbon nuclear translocator (ARNT) and xenobiotic responsive element (XRE) increases the expression of CYP1A1 and aryl hydrocarbon hydroxylase (CYP1B1). The resulting AhR mediated activation and alteration leads to body weight loss, cancer and thymic atrophy (characteristic of immune and endocrine disruption) which are common toxic responses to PCDFs and related toxic halogenated aryl hydrocarbons. Of these 135 compounds, those that contain chlorine atoms at the 2,3,7,8-positions of the parent dibenzofuran molecule are especially harmful. AhR signalling also alters proteasomal degradation of steroid hormone receptors, alters cellular UVB stress response and changes the differentiation of certain T-cell subsets. Halogenated dibenzofurans (PCDFs and PBDFs) bind the aryl hydrocarbon receptor (AhR), which increases its ability to activate transcription in the XRE (xenobiotic resoponse element) promoter region. Only a few of the 135 CDF compounds have been produced in large enough quantities so that their properties, such as color, smell, taste, and toxicity could be studied. Skin and eye irritations, especially severe acne, darkened skin color, and swollen eyelids with discharge are the most obvious health effects of the CDF poisoning. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,2,3,4-tetrachlorodibenzofuran is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,2,3,4-Tetrachlorodibenzofuran 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 HMDB0258871 (1,2,3,4-Tetrachlorodibenzofuran)


  Mrv0541 11171417222D          

 17 19  0  0  0  0            999 V2000
    1.3258    1.5692    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0709    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6229    0.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    0.3430    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3680   -0.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200   -1.2261    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5610   -0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3061   -1.5692    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0090   -0.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2639    0.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034    1.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709    0.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8159   -0.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3680   -0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1749   -0.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4299    0.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8778    0.7846    0.0000 C   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
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
M  END
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3D MOL for HMDB0258871 (1,2,3,4-Tetrachlorodibenzofuran)

HMDB0258871
     RDKit          3D
1,2,3,4-Tetrachlorodibenzofuran
 21 23  0  0  0  0  0  0  0  0999 V2000
    4.4642    1.5746    1.9018 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9507    0.9445    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7072   -0.3954    1.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8583   -1.4516    2.2576 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5119   -0.8942    0.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1815   -2.5981    1.1613 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5737   -0.1284    0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8465    1.2236    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1808    1.7385   -0.4704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0966    0.8269   -0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3320    0.8573   -1.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0964   -0.2825   -1.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6577   -1.4969   -1.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4283   -1.5328   -0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6607   -0.3883   -0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0335    1.7519    0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3968    3.4515    0.4521 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6702    1.8329   -1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0648   -0.1756   -2.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2743   -2.3900   -1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0625   -2.4679    0.0042 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  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  8 16  2  0
 16 17  1  0
 16  2  1  0
 15  7  1  0
 15 10  1  0
 11 18  1  0
 12 19  1  0
 13 20  1  0
 14 21  1  0
M  END
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3D SDF for HMDB0258871 (1,2,3,4-Tetrachlorodibenzofuran)


  Mrv0541 11171417222D          

 17 19  0  0  0  0            999 V2000
    1.3258    1.5692    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0709    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6229    0.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    0.3430    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3680   -0.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200   -1.2261    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5610   -0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3061   -1.5692    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0090   -0.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2639    0.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034    1.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709    0.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8159   -0.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3680   -0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1749   -0.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4299    0.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8778    0.7846    0.0000 C   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
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258871

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=C(Cl)C(Cl)=C(Cl)C2=C1OC1=C2C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl4O/c13-8-7-5-3-1-2-4-6(5)17-12(7)11(16)10(15)9(8)14/h1-4H

> <INCHI_KEY>
AETAPIFVELRIDN-UHFFFAOYSA-N

> <FORMULA>
C12H4Cl4O

> <MOLECULAR_WEIGHT>
305.972

> <EXACT_MASS>
303.901625578

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
27.24974252545634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,5,6-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene

> <ALOGPS_LOGP>
6.24

> <JCHEM_LOGP>
5.567425802333334

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.995576171070801

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
70.44600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,6-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0258871 (1,2,3,4-Tetrachlorodibenzofuran)

HMDB0258871
     RDKit          3D
1,2,3,4-Tetrachlorodibenzofuran
 21 23  0  0  0  0  0  0  0  0999 V2000
    4.4642    1.5746    1.9018 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9507    0.9445    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7072   -0.3954    1.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8583   -1.4516    2.2576 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5119   -0.8942    0.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1815   -2.5981    1.1613 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5737   -0.1284    0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8465    1.2236    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1808    1.7385   -0.4704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0966    0.8269   -0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3320    0.8573   -1.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0964   -0.2825   -1.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6577   -1.4969   -1.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4283   -1.5328   -0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6607   -0.3883   -0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0335    1.7519    0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3968    3.4515    0.4521 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6702    1.8329   -1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0648   -0.1756   -2.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2743   -2.3900   -1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0625   -2.4679    0.0042 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  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  8 16  2  0
 16 17  1  0
 16  2  1  0
 15  7  1  0
 15 10  1  0
 11 18  1  0
 12 19  1  0
 13 20  1  0
 14 21  1  0
M  END
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PDB for HMDB0258871 (1,2,3,4-Tetrachlorodibenzofuran)

HEADER    PROTEIN                                 17-NOV-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-NOV-14         0                                  
HETATM    1 Cl   UNK     0       2.475   2.929   0.000  0.00  0.00          Cl+0
HETATM    2  C   UNK     0       1.999   1.465   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.029   0.320   0.000  0.00  0.00           C+0
HETATM    4 Cl   UNK     0       4.536   0.640   0.000  0.00  0.00          Cl+0
HETATM    5  C   UNK     0       2.554  -1.144   0.000  0.00  0.00           C+0
HETATM    6 Cl   UNK     0       3.584  -2.289   0.000  0.00  0.00          Cl+0
HETATM    7  C   UNK     0       1.047  -1.465   0.000  0.00  0.00           C+0
HETATM    8 Cl   UNK     0       0.571  -2.929   0.000  0.00  0.00          Cl+0
HETATM    9  C   UNK     0       0.017  -0.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.493   1.144   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.753   2.050   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.999   1.144   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.523  -0.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.554  -1.465   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.060  -1.144   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.536   0.320   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.505   1.465   0.000  0.00  0.00           C+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    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9    2   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12    9   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END
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3D PDB for HMDB0258871 (1,2,3,4-Tetrachlorodibenzofuran)

COMPND    HMDB0258871
HETATM    1 CL1  UNL     1       4.464   1.575   1.902  1.00  0.00          CL  
HETATM    2  C1  UNL     1       2.951   0.944   1.278  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.707  -0.395   1.448  1.00  0.00           C  
HETATM    4 CL2  UNL     1       3.858  -1.452   2.258  1.00  0.00          CL  
HETATM    5  C3  UNL     1       1.512  -0.894   0.956  1.00  0.00           C  
HETATM    6 CL3  UNL     1       1.182  -2.598   1.161  1.00  0.00          CL  
HETATM    7  C4  UNL     1       0.574  -0.128   0.317  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.847   1.224   0.159  1.00  0.00           C  
HETATM    9  O1  UNL     1      -0.181   1.738  -0.470  1.00  0.00           O  
HETATM   10  C6  UNL     1      -1.097   0.827  -0.732  1.00  0.00           C  
HETATM   11  C7  UNL     1      -2.332   0.857  -1.360  1.00  0.00           C  
HETATM   12  C8  UNL     1      -3.096  -0.283  -1.496  1.00  0.00           C  
HETATM   13  C9  UNL     1      -2.658  -1.497  -1.010  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.428  -1.533  -0.384  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.661  -0.388  -0.248  1.00  0.00           C  
HETATM   16  C12 UNL     1       2.034   1.752   0.640  1.00  0.00           C  
HETATM   17 CL4  UNL     1       2.397   3.452   0.452  1.00  0.00          CL  
HETATM   18  H1  UNL     1      -2.670   1.833  -1.743  1.00  0.00           H  
HETATM   19  H2  UNL     1      -4.065  -0.176  -2.006  1.00  0.00           H  
HETATM   20  H3  UNL     1      -3.274  -2.390  -1.125  1.00  0.00           H  
HETATM   21  H4  UNL     1      -1.062  -2.468   0.004  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3   16
CONECT    3    4    5
CONECT    5    6    7    7
CONECT    7    8   15
CONECT    8    9   16   16
CONECT    9   10
CONECT   10   11   11   15
CONECT   11   12   18
CONECT   12   13   13   19
CONECT   13   14   20
CONECT   14   15   15   21
CONECT   16   17
END
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SMILES for HMDB0258871 (1,2,3,4-Tetrachlorodibenzofuran)

ClC1=C(Cl)C(Cl)=C(Cl)C2=C1OC1=C2C=CC=C1
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INCHI for HMDB0258871 (1,2,3,4-Tetrachlorodibenzofuran)

InChI=1S/C12H4Cl4O/c13-8-7-5-3-1-2-4-6(5)17-12(7)11(16)10(15)9(8)14/h1-4H
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC12H4Cl4O
Average Molecular Weight305.972
Monoisotopic Molecular Weight303.901625578
IUPAC Name3,4,5,6-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene
Traditional Name3,4,5,6-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene
CAS Registry NumberNot Available
SMILES
ClC1=C(Cl)C(Cl)=C(Cl)C2=C1OC1=C2C=CC=C1
InChI Identifier
InChI=1S/C12H4Cl4O/c13-8-7-5-3-1-2-4-6(5)17-12(7)11(16)10(15)9(8)14/h1-4H
InChI KeyAETAPIFVELRIDN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as polychlorinated dibenzofurans. These are organic compounds containing two or more chlorine atoms attached to a dibenzofuran moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzofurans
Sub ClassDibenzofurans
Direct ParentPolychlorinated dibenzofurans
Alternative Parents
Substituents
  • Polychlorinated dibenzofuran
  • Benzenoid
  • Aryl halide
  • Aryl chloride
  • Heteroaromatic compound
  • Furan
  • Oxacycle
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organochloride
  • Organohalogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP6.24ALOGPS
logP5.57ChemAxon
logS-5ALOGPS
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area13.14 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity70.45 m³·mol⁻¹ChemAxon
Polarizability27.25 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+159.73130932474
DeepCCS[M-H]-157.37330932474
DeepCCS[M-2H]-190.30730932474
DeepCCS[M+Na]+165.82430932474
AllCCS[M+H]+154.532859911
AllCCS[M+H-H2O]+150.832859911
AllCCS[M+NH4]+157.932859911
AllCCS[M+Na]+158.932859911
AllCCS[M-H]-128.232859911
AllCCS[M+Na-2H]-126.932859911
AllCCS[M+HCOO]-125.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,2,3,4-TetrachlorodibenzofuranClC1=C(Cl)C(Cl)=C(Cl)C2=C1OC1=C2C=CC=C13130.9Standard polar33892256
1,2,3,4-TetrachlorodibenzofuranClC1=C(Cl)C(Cl)=C(Cl)C2=C1OC1=C2C=CC=C12319.8Standard non polar33892256
1,2,3,4-TetrachlorodibenzofuranClC1=C(Cl)C(Cl)=C(Cl)C2=C1OC1=C2C=CC=C12318.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,2,3,4-Tetrachlorodibenzofuran GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-1029000000-b4fcac41046b76f1353e2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2,3,4-Tetrachlorodibenzofuran GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,4-Tetrachlorodibenzofuran 10V, Positive-QTOFsplash10-0udi-0009000000-69f640ee991d2b15b1722016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,4-Tetrachlorodibenzofuran 20V, Positive-QTOFsplash10-0udi-0009000000-97cc7d8c4bf0b4bdf6502016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,4-Tetrachlorodibenzofuran 40V, Positive-QTOFsplash10-0udi-2029000000-391864f1291c185b19382016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,4-Tetrachlorodibenzofuran 10V, Negative-QTOFsplash10-0udi-0009000000-eedebfa2efa4cafe818a2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,4-Tetrachlorodibenzofuran 20V, Negative-QTOFsplash10-0udi-0009000000-eedebfa2efa4cafe818a2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,4-Tetrachlorodibenzofuran 40V, Negative-QTOFsplash10-0udi-0069000000-d2167405270c72d18cee2016-08-04Wishart 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound35331
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 ]