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Showing metabocard for 2,3,7,8-Tetrachlorodibenzofuran (HMDB0245440)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:30:33 UTC
Update Date2021-09-26 22:53:54 UTC
HMDB IDHMDB0245440
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,3,7,8-Tetrachlorodibenzofuran
Description2,3,7,8-Tetrachlorodibenzofuran, also known as 2,3,7,8-TCDF or PCDF 83, 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. 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). However, there were no permanent liver changes or definite liver damage found in people who ingested CDFs. 2,3,7,8-Tetrachlorodibenzofuran is an extremely weak basic (essentially neutral) compound (based on its pKa). 2,3,7,8-Tetrachlorodibenzofuran is a potentially toxic compound. The CDF family contains 135 individual compounds with varying damaging health and environmental effects; those 2,3,7,8-substitued being particularly harmful. 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. Most CDFs are produced in very small amounts as unwanted impurities after use of chlorinated compounds. 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. Only a few of these 135 compounds have been produced and their properties (color, smell, taste, and toxicity) studied. 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. AhR signaling also increseases conversion of arachidonic acid to prostanoids via cyclooxygenase-2, alters Wnt/beta-catenin signaling downregulating Sox9 and alters signaling by receptors for inflammatory cytokines. No information on the metabolism of dibenzofuran in mammalian organisms was found in the available literature. CDFs cause vomiting and diarrhea, anemia, more frequent lung infections, numbness and other effects on the nervous system, and mild changes in the liver. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,3,7,8-tetrachlorodibenzofuran is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,3,7,8-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 HMDB0245440 (2,3,7,8-Tetrachlorodibenzofuran)


  Mrv0541 02241204192D          

 17 19  0  0  0  0            999 V2000
    0.9130   -0.8764    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5798   -0.8764    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  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
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  2 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
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3D MOL for HMDB0245440 (2,3,7,8-Tetrachlorodibenzofuran)

HMDB0245440
     RDKit          3D
2,3,7,8-Tetrachlorodibenzofuran
 21 23  0  0  0  0  0  0  0  0999 V2000
   -5.0734   -0.6649   -0.0405 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3480   -0.2636   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4552   -1.3042    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0924   -1.0390    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0343   -1.8101    0.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0836   -1.1200    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237   -1.4611    0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3697   -0.4759    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0729   -0.8586    0.2030 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9908    0.8495   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1654    2.1336   -0.1361 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6599    1.1900   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6929    0.2064   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6828    0.2729   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6097    1.3085   -0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9630    1.0478   -0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2047    2.2640   -0.3338 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7692   -2.3334    0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7400   -2.4810    0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3110    2.2071   -0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2770    2.3320   -0.2768 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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16  2  1  0
 14  4  2  0
 13  6  1  0
  3 18  1  0
  7 19  1  0
 12 20  1  0
 15 21  1  0
M  END
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3D SDF for HMDB0245440 (2,3,7,8-Tetrachlorodibenzofuran)


  Mrv0541 02241204192D          

 17 19  0  0  0  0            999 V2000
    0.9130   -0.8764    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5798   -0.8764    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  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
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  2 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245440

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=C(Cl)C=C2C(OC3=CC(Cl)=C(Cl)C=C23)=C1

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

> <INCHI_KEY>
KSMVNVHUTQZITP-UHFFFAOYSA-N

> <FORMULA>
C12H4Cl4O

> <MOLECULAR_WEIGHT>
305.972

> <EXACT_MASS>
303.901625578

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.850596897470325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5,11,12-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.21

> <JCHEM_LOGP>
5.567425802333334

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.714896207208453

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
70.446

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,11,12-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0245440 (2,3,7,8-Tetrachlorodibenzofuran)

HMDB0245440
     RDKit          3D
2,3,7,8-Tetrachlorodibenzofuran
 21 23  0  0  0  0  0  0  0  0999 V2000
   -5.0734   -0.6649   -0.0405 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3480   -0.2636   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4552   -1.3042    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0924   -1.0390    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0343   -1.8101    0.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0836   -1.1200    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237   -1.4611    0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3697   -0.4759    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0729   -0.8586    0.2030 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9908    0.8495   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1654    2.1336   -0.1361 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6599    1.1900   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6929    0.2064   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6828    0.2729   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6097    1.3085   -0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9630    1.0478   -0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2047    2.2640   -0.3338 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7692   -2.3334    0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7400   -2.4810    0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3110    2.2071   -0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2770    2.3320   -0.2768 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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16  2  1  0
 14  4  2  0
 13  6  1  0
  3 18  1  0
  7 19  1  0
 12 20  1  0
 15 21  1  0
M  END
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PDB for HMDB0245440 (2,3,7,8-Tetrachlorodibenzofuran)

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       1.704  -1.636   0.000  0.00  0.00          Cl+0
HETATM    2  C   UNK     0       3.211  -1.956   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.241  -0.812   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.747  -1.132   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.993  -0.227   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       8.239  -1.132   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.745  -0.812   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.776  -1.956   0.000  0.00  0.00           C+0
HETATM    9 Cl   UNK     0      12.282  -1.636   0.000  0.00  0.00          Cl+0
HETATM   10  C   UNK     0      10.300  -3.421   0.000  0.00  0.00           C+0
HETATM   11 Cl   UNK     0      11.331  -4.565   0.000  0.00  0.00          Cl+0
HETATM   12  C   UNK     0       8.794  -3.741   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.763  -2.597   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.223  -2.597   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.193  -3.741   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.686  -3.421   0.000  0.00  0.00           C+0
HETATM   17 Cl   UNK     0       2.656  -4.565   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   14                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12    6   14                                                  
CONECT   14   13    4   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15    2   17                                                  
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END
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3D PDB for HMDB0245440 (2,3,7,8-Tetrachlorodibenzofuran)

COMPND    HMDB0245440
HETATM    1 CL1  UNL     1      -5.073  -0.665  -0.041  1.00  0.00          CL  
HETATM    2  C1  UNL     1      -3.348  -0.264  -0.045  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.455  -1.304   0.085  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.092  -1.039   0.087  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.034  -1.810   0.192  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.084  -1.120   0.143  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.424  -1.461   0.209  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.370  -0.476   0.125  1.00  0.00           C  
HETATM    9 CL2  UNL     1       5.073  -0.859   0.203  1.00  0.00          CL  
HETATM   10  C7  UNL     1       2.991   0.849  -0.025  1.00  0.00           C  
HETATM   11 CL3  UNL     1       4.165   2.134  -0.136  1.00  0.00          CL  
HETATM   12  C8  UNL     1       1.660   1.190  -0.090  1.00  0.00           C  
HETATM   13  C9  UNL     1       0.693   0.206  -0.007  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.683   0.273  -0.044  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.610   1.309  -0.175  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.963   1.048  -0.177  1.00  0.00           C  
HETATM   17 CL4  UNL     1      -4.205   2.264  -0.334  1.00  0.00          CL  
HETATM   18  H1  UNL     1      -2.769  -2.333   0.188  1.00  0.00           H  
HETATM   19  H2  UNL     1       2.740  -2.481   0.325  1.00  0.00           H  
HETATM   20  H3  UNL     1       1.311   2.207  -0.207  1.00  0.00           H  
HETATM   21  H4  UNL     1      -1.277   2.332  -0.277  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3   16
CONECT    3    4   18
CONECT    4    5   14   14
CONECT    5    6
CONECT    6    7    7   13
CONECT    7    8   19
CONECT    8    9   10   10
CONECT   10   11   12
CONECT   12   13   13   20
CONECT   13   14
CONECT   14   15
CONECT   15   16   16   21
CONECT   16   17
END
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SMILES for HMDB0245440 (2,3,7,8-Tetrachlorodibenzofuran)

ClC1=C(Cl)C=C2C(OC3=CC(Cl)=C(Cl)C=C23)=C1
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INCHI for HMDB0245440 (2,3,7,8-Tetrachlorodibenzofuran)

InChI=1S/C12H4Cl4O/c13-7-1-5-6-2-8(14)10(16)4-12(6)17-11(5)3-9(7)15/h1-4H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,3,7,8-TCDFKegg
PCDF 83Kegg
Chemical FormulaC12H4Cl4O
Average Molecular Weight305.972
Monoisotopic Molecular Weight303.901625578
IUPAC Name4,5,11,12-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene
Traditional Name4,5,11,12-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene
CAS Registry NumberNot Available
SMILES
ClC1=C(Cl)C=C2C(OC3=CC(Cl)=C(Cl)C=C23)=C1
InChI Identifier
InChI=1S/C12H4Cl4O/c13-7-1-5-6-2-8(14)10(16)4-12(6)17-11(5)3-9(7)15/h1-4H
InChI KeyKSMVNVHUTQZITP-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 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
logP6.21ALOGPS
logP5.57ChemAxon
logS-5ALOGPS
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area13.14 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity70.45 m³·mol⁻¹ChemAxon
Polarizability27.85 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-2H]-200.20530932474
DeepCCS[M+Na]+175.76930932474
AllCCS[M+H]+155.732859911
AllCCS[M+H-H2O]+152.132859911
AllCCS[M+NH4]+159.132859911
AllCCS[M+Na]+160.132859911
AllCCS[M-H]-135.232859911
AllCCS[M+Na-2H]-134.032859911
AllCCS[M+HCOO]-132.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,3,7,8-TetrachlorodibenzofuranClC1=C(Cl)C=C2C(OC3=CC(Cl)=C(Cl)C=C23)=C12997.2Standard polar33892256
2,3,7,8-TetrachlorodibenzofuranClC1=C(Cl)C=C2C(OC3=CC(Cl)=C(Cl)C=C23)=C12309.1Standard non polar33892256
2,3,7,8-TetrachlorodibenzofuranClC1=C(Cl)C=C2C(OC3=CC(Cl)=C(Cl)C=C23)=C12349.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,3,7,8-Tetrachlorodibenzofuran GC-MS (Non-derivatized) - 70eV, Positivesplash10-0pb9-0009000000-caa050432f5d8b1f13612021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3,7,8-Tetrachlorodibenzofuran GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0a4i-2439000000-7587aea99daa954964c22014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,7,8-Tetrachlorodibenzofuran 10V, Positive-QTOFsplash10-0udi-0009000000-fe6dece185bfe9ccbd102016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,7,8-Tetrachlorodibenzofuran 20V, Positive-QTOFsplash10-0udi-0009000000-fe6dece185bfe9ccbd102016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,7,8-Tetrachlorodibenzofuran 40V, Positive-QTOFsplash10-0udi-0009000000-3d6db40589831c26b7b32016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,7,8-Tetrachlorodibenzofuran 10V, Negative-QTOFsplash10-0udi-0009000000-4792aadbcfd7bda51f282016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,7,8-Tetrachlorodibenzofuran 20V, Negative-QTOFsplash10-0udi-0009000000-4792aadbcfd7bda51f282016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,7,8-Tetrachlorodibenzofuran 40V, Negative-QTOFsplash10-0udl-0059000000-29cd5b57bec4be3bb60a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,7,8-Tetrachlorodibenzofuran 10V, Positive-QTOFsplash10-0udi-0009000000-e55553adee89386d10782021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,7,8-Tetrachlorodibenzofuran 20V, Positive-QTOFsplash10-0udi-0009000000-e55553adee89386d10782021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,7,8-Tetrachlorodibenzofuran 40V, Positive-QTOFsplash10-0udi-0009000000-e55553adee89386d10782021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,7,8-Tetrachlorodibenzofuran 10V, Negative-QTOFsplash10-0udi-0009000000-d381bb44f9ad96f881742021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,7,8-Tetrachlorodibenzofuran 20V, Negative-QTOFsplash10-0udi-0009000000-d381bb44f9ad96f881742021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,7,8-Tetrachlorodibenzofuran 40V, Negative-QTOFsplash10-0udi-0009000000-d381bb44f9ad96f881742021-10-12Wishart 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 IDNot Available
KEGG Compound IDC18104
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound39929
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 ]