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Showing metabocard for Octachlorodibenzofuran (HMDB0255890)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 15:50:55 UTC
Update Date2021-09-26 23:11:06 UTC
HMDB IDHMDB0255890
Secondary Accession NumbersNone
Metabolite Identification
Common NameOctachlorodibenzofuran
Description1,2,3,4,6,7,8,9-Octachlorodibenzofuran, also known as octachlorodibenzofuran or OCDF, 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. 1,2,3,4,6,7,8,9-Octachlorodibenzofuran is an extremely weak basic (essentially neutral) compound (based on its pKa). 1,2,3,4,6,7,8,9-Octachlorodibenzofuran is a potentially toxic compound. Of these 135 compounds, those that contain chlorine atoms at the 2,3,7,8-positions of the parent dibenzofuran molecule are especially harmful. 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. 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. CDFs cause vomiting and diarrhea, anemia, more frequent lung infections, numbness and other effects on the nervous system, and mild changes in the liver. No information on the metabolism of dibenzofuran in mammalian organisms was found in the available literature. 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. Most CDFs are produced in very small amounts as unwanted impurities of certain products and processes utilizing chlorinated compounds. 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. 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 ). Octachlorodibenzofuran is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Octachlorodibenzofuran 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 HMDB0255890 (Octachlorodibenzofuran)


  Mrv0541 02241204182D          

 21 23  0  0  0  0            999 V2000
    4.7674    0.0694    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
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    1.6387    0.0000 Cl  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
    2.6435    1.9817    0.0000 Cl  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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  7 19  1  0  0  0  0
 10 19  1  0  0  0  0
  8 20  2  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
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3D MOL for HMDB0255890 (Octachlorodibenzofuran)

HMDB0255890
     RDKit          3D
Octachlorodibenzofuran
 21 23  0  0  0  0  0  0  0  0999 V2000
   -5.0439    0.8215   -0.0214 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3559    0.3612    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9581   -0.9586    0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2346   -2.1528    0.2862 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260   -1.3242    0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2234   -2.9993    0.3371 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6903   -0.3244    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0895    1.0095   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0325    1.7641   -0.1883 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0610    1.0712   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028    1.4039   -0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8531    3.0854   -0.3678 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3763    0.4424   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0833    0.8575   -0.1588 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9904   -0.8618    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1947   -2.1046    0.1699 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6400   -1.2545    0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2668   -2.9259    0.2964 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6890   -0.2775    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209    1.3397   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8823    3.0272   -0.2859 Cl  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
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
  8 20  2  0
 20 21  1  0
 20  2  1  0
 19  7  1  0
 19 10  1  0
M  END
Download

3D SDF for HMDB0255890 (Octachlorodibenzofuran)


  Mrv0541 02241204182D          

 21 23  0  0  0  0            999 V2000
    4.7674    0.0694    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
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    1.6387    0.0000 Cl  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
    2.6435    1.9817    0.0000 Cl  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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  7 19  1  0  0  0  0
 10 19  1  0  0  0  0
  8 20  2  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255890

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=C2OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C3C2=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12Cl8O/c13-3-1-2-4(14)6(16)8(18)10(20)12(2)21-11(1)9(19)7(17)5(3)15

> <INCHI_KEY>
RHIROFAGUQOFLU-UHFFFAOYSA-N

> <FORMULA>
C12Cl8O

> <MOLECULAR_WEIGHT>
443.752

> <EXACT_MASS>
439.745736278

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
36.29692464567893

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.05

> <JCHEM_LOGP>
7.983604507666667

> <ALOGPS_LOGS>
-5.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.18725814824396

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
89.66519999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.49e-04 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0255890 (Octachlorodibenzofuran)

HMDB0255890
     RDKit          3D
Octachlorodibenzofuran
 21 23  0  0  0  0  0  0  0  0999 V2000
   -5.0439    0.8215   -0.0214 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3559    0.3612    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9581   -0.9586    0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2346   -2.1528    0.2862 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260   -1.3242    0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2234   -2.9993    0.3371 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6903   -0.3244    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0895    1.0095   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0325    1.7641   -0.1883 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0610    1.0712   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028    1.4039   -0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8531    3.0854   -0.3678 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3763    0.4424   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0833    0.8575   -0.1588 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9904   -0.8618    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1947   -2.1046    0.1699 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6400   -1.2545    0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2668   -2.9259    0.2964 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6890   -0.2775    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209    1.3397   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8823    3.0272   -0.2859 Cl  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
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
  8 20  2  0
 20 21  1  0
 20  2  1  0
 19  7  1  0
 19 10  1  0
M  END
Download

PDB for HMDB0255890 (Octachlorodibenzofuran)

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       8.899   0.130   0.000  0.00  0.00          Cl+0
HETATM    2  C   UNK     0       7.393   0.450   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.917   1.914   0.000  0.00  0.00           C+0
HETATM    4 Cl   UNK     0       7.947   3.059   0.000  0.00  0.00          Cl+0
HETATM    5  C   UNK     0       5.411   2.235   0.000  0.00  0.00           C+0
HETATM    6 Cl   UNK     0       4.935   3.699   0.000  0.00  0.00          Cl+0
HETATM    7  C   UNK     0       4.380   1.090   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.856  -0.374   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.610  -1.280   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.364  -0.374   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.858  -0.695   0.000  0.00  0.00           C+0
HETATM   12 Cl   UNK     0       0.382  -2.159   0.000  0.00  0.00          Cl+0
HETATM   13  C   UNK     0      -0.173   0.450   0.000  0.00  0.00           C+0
HETATM   14 Cl   UNK     0      -1.679   0.130   0.000  0.00  0.00          Cl+0
HETATM   15  C   UNK     0       0.303   1.914   0.000  0.00  0.00           C+0
HETATM   16 Cl   UNK     0      -0.727   3.059   0.000  0.00  0.00          Cl+0
HETATM   17  C   UNK     0       1.810   2.235   0.000  0.00  0.00           C+0
HETATM   18 Cl   UNK     0       2.285   3.699   0.000  0.00  0.00          Cl+0
HETATM   19  C   UNK     0       2.840   1.090   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.362  -0.695   0.000  0.00  0.00           C+0
HETATM   21 Cl   UNK     0       6.838  -2.159   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3   20                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   19                                                  
CONECT    8    7    9   20                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17    7   10                                                  
CONECT   20    8    2   21                                                  
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END
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3D PDB for HMDB0255890 (Octachlorodibenzofuran)

COMPND    HMDB0255890
HETATM    1 CL1  UNL     1      -5.044   0.821  -0.021  1.00  0.00          CL  
HETATM    2  C1  UNL     1      -3.356   0.361   0.006  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.958  -0.959   0.142  1.00  0.00           C  
HETATM    4 CL2  UNL     1      -4.235  -2.153   0.286  1.00  0.00          CL  
HETATM    5  C3  UNL     1      -1.626  -1.324   0.163  1.00  0.00           C  
HETATM    6 CL3  UNL     1      -1.223  -2.999   0.337  1.00  0.00          CL  
HETATM    7  C4  UNL     1      -0.690  -0.324   0.044  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.089   1.010  -0.094  1.00  0.00           C  
HETATM    9  O1  UNL     1      -0.033   1.764  -0.188  1.00  0.00           O  
HETATM   10  C6  UNL     1       1.061   1.071  -0.129  1.00  0.00           C  
HETATM   11  C7  UNL     1       2.403   1.404  -0.182  1.00  0.00           C  
HETATM   12 CL4  UNL     1       2.853   3.085  -0.368  1.00  0.00          CL  
HETATM   13  C8  UNL     1       3.376   0.442  -0.092  1.00  0.00           C  
HETATM   14 CL5  UNL     1       5.083   0.858  -0.159  1.00  0.00          CL  
HETATM   15  C9  UNL     1       2.990  -0.862   0.053  1.00  0.00           C  
HETATM   16 CL6  UNL     1       4.195  -2.105   0.170  1.00  0.00          CL  
HETATM   17  C10 UNL     1       1.640  -1.254   0.113  1.00  0.00           C  
HETATM   18 CL7  UNL     1       1.267  -2.926   0.296  1.00  0.00          CL  
HETATM   19  C11 UNL     1       0.689  -0.277   0.021  1.00  0.00           C  
HETATM   20  C12 UNL     1      -2.421   1.340  -0.111  1.00  0.00           C  
HETATM   21 CL8  UNL     1      -2.882   3.027  -0.286  1.00  0.00          CL  
CONECT    1    2
CONECT    2    3    3   20
CONECT    3    4    5
CONECT    5    6    7    7
CONECT    7    8   19
CONECT    8    9   20   20
CONECT    9   10
CONECT   10   11   11   19
CONECT   11   12   13
CONECT   13   14   15   15
CONECT   15   16   17
CONECT   17   18   19   19
CONECT   20   21
END
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SMILES for HMDB0255890 (Octachlorodibenzofuran)

ClC1=C2OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C3C2=C(Cl)C(Cl)=C1Cl
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INCHI for HMDB0255890 (Octachlorodibenzofuran)

InChI=1S/C12Cl8O/c13-3-1-2-4(14)6(16)8(18)10(20)12(2)21-11(1)9(19)7(17)5(3)15
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View in JSmolView Stereo Labels
Synonyms
ValueSource
OctachlorodibenzofuranKegg
OCDFKegg
PCDF 135Kegg
Chemical FormulaC12Cl8O
Average Molecular Weight443.752
Monoisotopic Molecular Weight439.745736278
IUPAC Nameoctachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene
Traditional Nameoctachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene
CAS Registry NumberNot Available
SMILES
ClC1=C2OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C3C2=C(Cl)C(Cl)=C1Cl
InChI Identifier
InChI=1S/C12Cl8O/c13-3-1-2-4(14)6(16)8(18)10(20)12(2)21-11(1)9(19)7(17)5(3)15
InChI KeyRHIROFAGUQOFLU-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
logP8.05ALOGPS
logP7.98ChemAxon
logS-5.7ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area13.14 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity89.67 m³·mol⁻¹ChemAxon
Polarizability36.3 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]+176.90230932474
DeepCCS[M-H]-174.54430932474
DeepCCS[M-2H]-208.23830932474
DeepCCS[M+Na]+183.46530932474
AllCCS[M+H]+170.232859911
AllCCS[M+H-H2O]+167.532859911
AllCCS[M+NH4]+172.732859911
AllCCS[M+Na]+173.432859911
AllCCS[M-H]-90.132859911
AllCCS[M+Na-2H]-88.032859911
AllCCS[M+HCOO]-85.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
OctachlorodibenzofuranClC1=C2OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C3C2=C(Cl)C(Cl)=C1Cl3651.7Standard polar33892256
OctachlorodibenzofuranClC1=C2OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C3C2=C(Cl)C(Cl)=C1Cl3139.9Standard non polar33892256
OctachlorodibenzofuranClC1=C2OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C3C2=C(Cl)C(Cl)=C1Cl3155.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Octachlorodibenzofuran GC-MS (Non-derivatized) - 70eV, Positivesplash10-0007-0001900000-df81a3f2f501d04fa5bc2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Octachlorodibenzofuran 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 - Octachlorodibenzofuran 10V, Positive-QTOFsplash10-0006-0000900000-1d70a8ec4482c3750c822016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octachlorodibenzofuran 20V, Positive-QTOFsplash10-0006-0000900000-1d70a8ec4482c3750c822016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octachlorodibenzofuran 40V, Positive-QTOFsplash10-0006-0000900000-1d70a8ec4482c3750c822016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octachlorodibenzofuran 10V, Negative-QTOFsplash10-000i-0000900000-0895972ed63f34fdb4402016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octachlorodibenzofuran 20V, Negative-QTOFsplash10-000i-0000900000-0895972ed63f34fdb4402016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octachlorodibenzofuran 40V, Negative-QTOFsplash10-000i-0000900000-0895972ed63f34fdb4402016-08-03Wishart 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 IDC18113
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 ]