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Showing metabocard for 1,2,3,4,6,7,8-Heptachlorodibenzofuran (HMDB0244127)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:18:55 UTC
Update Date2021-09-26 22:51:39 UTC
HMDB IDHMDB0244127
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,2,3,4,6,7,8-Heptachlorodibenzofuran
Description1,2,3,4,6,7,8-Heptachlorodibenzofuran, also known as 1,2,3,4,6,7,8-HPCDF or PCDF 131, 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. However, there were no permanent liver changes or definite liver damage found in people who ingested CDFs. 1,2,3,4,6,7,8-Heptachlorodibenzofuran is an extremely weak basic (essentially neutral) compound (based on its pKa). 1,2,3,4,6,7,8-Heptachlorodibenzofuran is a potentially toxic compound. 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. 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). 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. 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. The bacteria Sphingomonas, Brevibacterium, Terrabacter, and Staphylococcus auricularis degrade dibenzofuran to 2,2',3-trihydroxybiphenyl via dibenzofuran 4,4a-dioxygenase. 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. The CDF family contains 135 individual compounds (known as congeners) with varying harmful health and environmental effects. 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 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. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,2,3,4,6,7,8-heptachlorodibenzofuran is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,2,3,4,6,7,8-Heptachlorodibenzofuran 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 HMDB0244127 (1,2,3,4,6,7,8-Heptachlorodibenzofuran)


  Mrv0541 02241204182D          

 20 22  0  0  0  0            999 V2000
    4.2575    1.6387    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.1567    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633   -1.1567    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    0.0694    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  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  4 16  1  0  0  0  0
  7 16  1  0  0  0  0
  5 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  2 19  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
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3D MOL for HMDB0244127 (1,2,3,4,6,7,8-Heptachlorodibenzofuran)

HMDB0244127
     RDKit          3D
1,2,3,4,6,7,8-Heptachlorodibenzofuran
 21 23  0  0  0  0  0  0  0  0999 V2000
    4.1775   -2.3178    0.1644 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9827   -1.0286    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6312   -1.2761    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6787   -0.2710    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0780    1.0494    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    1.8023   -0.0359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0888    1.0759   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4491    1.3913   -0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9746    3.0580   -0.1451 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3941    0.3814   -0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1123    0.7371   -0.1594 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0233   -0.9344   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2193   -2.2400   -0.0749 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6619   -1.2343   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1589   -2.8901    0.0247 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7010   -0.2473   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4404    1.3254    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0242    2.9684    0.0266 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3667    0.3083    0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0966    0.6487    0.1314 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3072   -2.3066    0.0829 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
  5 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19  2  1  0
 16  4  1  0
 16  7  1  0
  3 21  1  0
M  END
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3D SDF for HMDB0244127 (1,2,3,4,6,7,8-Heptachlorodibenzofuran)


  Mrv0541 02241204182D          

 20 22  0  0  0  0            999 V2000
    4.2575    1.6387    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.1567    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633   -1.1567    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    0.0694    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  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  4 16  1  0  0  0  0
  7 16  1  0  0  0  0
  5 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  2 19  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244127

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=C(Cl)C(Cl)=C2OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C3C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12HCl7O/c13-3-1-2-4-6(15)7(16)8(17)10(19)12(4)20-11(2)9(18)5(3)14/h1H

> <INCHI_KEY>
WDMKCPIVJOGHBF-UHFFFAOYSA-N

> <FORMULA>
C12HCl7O

> <MOLECULAR_WEIGHT>
409.307

> <EXACT_MASS>
405.784708603

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
34.24247014741972

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5,6,10,11,12-heptachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
7.54

> <JCHEM_LOGP>
7.379559831333332

> <ALOGPS_LOGS>
-5.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.201448719071259

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
84.86039999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,6,10,11,12-heptachloro-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 HMDB0244127 (1,2,3,4,6,7,8-Heptachlorodibenzofuran)

HMDB0244127
     RDKit          3D
1,2,3,4,6,7,8-Heptachlorodibenzofuran
 21 23  0  0  0  0  0  0  0  0999 V2000
    4.1775   -2.3178    0.1644 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9827   -1.0286    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6312   -1.2761    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6787   -0.2710    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0780    1.0494    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    1.8023   -0.0359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0888    1.0759   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4491    1.3913   -0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9746    3.0580   -0.1451 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3941    0.3814   -0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1123    0.7371   -0.1594 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0233   -0.9344   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2193   -2.2400   -0.0749 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6619   -1.2343   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1589   -2.8901    0.0247 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7010   -0.2473   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4404    1.3254    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0242    2.9684    0.0266 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3667    0.3083    0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0966    0.6487    0.1314 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3072   -2.3066    0.0829 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
  5 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19  2  1  0
 16  4  1  0
 16  7  1  0
  3 21  1  0
M  END
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PDB for HMDB0244127 (1,2,3,4,6,7,8-Heptachlorodibenzofuran)

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       7.947   3.059   0.000  0.00  0.00          Cl+0
HETATM    2  C   UNK     0       6.917   1.914   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.411   2.235   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.380   1.090   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.856  -0.374   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.610  -1.280   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.364  -0.374   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.858  -0.695   0.000  0.00  0.00           C+0
HETATM    9 Cl   UNK     0       0.382  -2.159   0.000  0.00  0.00          Cl+0
HETATM   10  C   UNK     0      -0.173   0.450   0.000  0.00  0.00           C+0
HETATM   11 Cl   UNK     0      -1.679   0.130   0.000  0.00  0.00          Cl+0
HETATM   12  C   UNK     0       0.303   1.914   0.000  0.00  0.00           C+0
HETATM   13 Cl   UNK     0      -0.727   3.059   0.000  0.00  0.00          Cl+0
HETATM   14  C   UNK     0       1.810   2.235   0.000  0.00  0.00           C+0
HETATM   15 Cl   UNK     0       2.285   3.699   0.000  0.00  0.00          Cl+0
HETATM   16  C   UNK     0       2.840   1.090   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.362  -0.695   0.000  0.00  0.00           C+0
HETATM   18 Cl   UNK     0       6.838  -2.159   0.000  0.00  0.00          Cl+0
HETATM   19  C   UNK     0       7.393   0.450   0.000  0.00  0.00           C+0
HETATM   20 Cl   UNK     0       8.899   0.130   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   16                                                  
CONECT    5    4    6   17                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   16                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    4    7                                                  
CONECT   17    5   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17    2   20                                                  
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END
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3D PDB for HMDB0244127 (1,2,3,4,6,7,8-Heptachlorodibenzofuran)

COMPND    HMDB0244127
HETATM    1 CL1  UNL     1       4.178  -2.318   0.164  1.00  0.00          CL  
HETATM    2  C1  UNL     1       2.983  -1.029   0.105  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.631  -1.276   0.072  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.679  -0.271   0.025  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.078   1.049   0.010  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.000   1.802  -0.036  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.089   1.076  -0.052  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.449   1.391  -0.097  1.00  0.00           C  
HETATM    9 CL2  UNL     1      -2.975   3.058  -0.145  1.00  0.00          CL  
HETATM   10  C7  UNL     1      -3.394   0.381  -0.104  1.00  0.00           C  
HETATM   11 CL3  UNL     1      -5.112   0.737  -0.159  1.00  0.00          CL  
HETATM   12  C8  UNL     1      -3.023  -0.934  -0.067  1.00  0.00           C  
HETATM   13 CL4  UNL     1      -4.219  -2.240  -0.075  1.00  0.00          CL  
HETATM   14  C9  UNL     1      -1.662  -1.234  -0.023  1.00  0.00           C  
HETATM   15 CL5  UNL     1      -1.159  -2.890   0.025  1.00  0.00          CL  
HETATM   16  C10 UNL     1      -0.701  -0.247  -0.015  1.00  0.00           C  
HETATM   17  C11 UNL     1       2.440   1.325   0.043  1.00  0.00           C  
HETATM   18 CL6  UNL     1       3.024   2.968   0.027  1.00  0.00          CL  
HETATM   19  C12 UNL     1       3.367   0.308   0.089  1.00  0.00           C  
HETATM   20 CL7  UNL     1       5.097   0.649   0.131  1.00  0.00          CL  
HETATM   21  H1  UNL     1       1.307  -2.307   0.083  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3   19
CONECT    3    4   21
CONECT    4    5    5   16
CONECT    5    6   17
CONECT    6    7
CONECT    7    8    8   16
CONECT    8    9   10
CONECT   10   11   12   12
CONECT   12   13   14
CONECT   14   15   16   16
CONECT   17   18   19   19
CONECT   19   20
END
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SMILES for HMDB0244127 (1,2,3,4,6,7,8-Heptachlorodibenzofuran)

ClC1=C(Cl)C(Cl)=C2OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C3C2=C1
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INCHI for HMDB0244127 (1,2,3,4,6,7,8-Heptachlorodibenzofuran)

InChI=1S/C12HCl7O/c13-3-1-2-4-6(15)7(16)8(17)10(19)12(4)20-11(2)9(18)5(3)14/h1H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,2,3,4,6,7,8-HPCDFKegg
PCDF 131Kegg
HCDBF CPDMeSH
Chemical FormulaC12HCl7O
Average Molecular Weight409.307
Monoisotopic Molecular Weight405.784708603
IUPAC Name3,4,5,6,10,11,12-heptachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene
Traditional Name3,4,5,6,10,11,12-heptachloro-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(Cl)=C2OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C3C2=C1
InChI Identifier
InChI=1S/C12HCl7O/c13-3-1-2-4-6(15)7(16)8(17)10(19)12(4)20-11(2)9(18)5(3)14/h1H
InChI KeyWDMKCPIVJOGHBF-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
logP7.54ALOGPS
logP7.38ChemAxon
logS-5.6ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area13.14 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity84.86 m³·mol⁻¹ChemAxon
Polarizability34.24 ųChemAxon
Number of Rings3ChemAxon
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]+177.03930932474
DeepCCS[M-H]-174.68130932474
DeepCCS[M-2H]-208.54730932474
DeepCCS[M+Na]+183.78830932474
AllCCS[M+H]+167.232859911
AllCCS[M+H-H2O]+164.332859911
AllCCS[M+NH4]+169.932859911
AllCCS[M+Na]+170.732859911
AllCCS[M-H]-106.932859911
AllCCS[M+Na-2H]-105.132859911
AllCCS[M+HCOO]-103.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,2,3,4,6,7,8-HeptachlorodibenzofuranClC1=C(Cl)C(Cl)=C2OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C3C2=C13551.9Standard polar33892256
1,2,3,4,6,7,8-HeptachlorodibenzofuranClC1=C(Cl)C(Cl)=C2OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C3C2=C12912.4Standard non polar33892256
1,2,3,4,6,7,8-HeptachlorodibenzofuranClC1=C(Cl)C(Cl)=C2OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C3C2=C12914.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,2,3,4,6,7,8-Heptachlorodibenzofuran GC-MS (Non-derivatized) - 70eV, Positivesplash10-0bt9-0002900000-87886b77f4febafe322e2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2,3,4,6,7,8-Heptachlorodibenzofuran 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 - 1,2,3,4,6,7,8-Heptachlorodibenzofuran 10V, Positive-QTOFsplash10-0a4i-0000900000-5a783661d9104097913f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,4,6,7,8-Heptachlorodibenzofuran 20V, Positive-QTOFsplash10-0a4i-0000900000-5a783661d9104097913f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,4,6,7,8-Heptachlorodibenzofuran 40V, Positive-QTOFsplash10-0a4i-0000900000-5a783661d9104097913f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,4,6,7,8-Heptachlorodibenzofuran 10V, Negative-QTOFsplash10-0udi-0000900000-c0170b22e3a4ac6c84d62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,4,6,7,8-Heptachlorodibenzofuran 20V, Negative-QTOFsplash10-0udi-0000900000-005923bc7905206fff6c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,4,6,7,8-Heptachlorodibenzofuran 40V, Negative-QTOFsplash10-0udi-0000900000-d62545490e116f2d5aa52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,4,6,7,8-Heptachlorodibenzofuran 10V, Positive-QTOFsplash10-0a4i-0000900000-0bce95ea4b3b03de8bcd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,4,6,7,8-Heptachlorodibenzofuran 20V, Positive-QTOFsplash10-0a4i-0000900000-0bce95ea4b3b03de8bcd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,4,6,7,8-Heptachlorodibenzofuran 40V, Positive-QTOFsplash10-0a4i-0000900000-0bce95ea4b3b03de8bcd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,4,6,7,8-Heptachlorodibenzofuran 10V, Negative-QTOFsplash10-0udi-0000900000-9de4de6c715b3ce851aa2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,4,6,7,8-Heptachlorodibenzofuran 20V, Negative-QTOFsplash10-0udi-0000900000-9de4de6c715b3ce851aa2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,4,6,7,8-Heptachlorodibenzofuran 40V, Negative-QTOFsplash10-0udi-0000900000-9de4de6c715b3ce851aa2021-10-12Wishart 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 IDC18111
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound38199
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 ]