Hmdb loader

Showing metabocard for 2,3,4,6,7,8-Hexachlorodibenzofuran (HMDB0245433)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:30:10 UTC
Update Date2021-09-26 22:53:54 UTC
HMDB IDHMDB0245433
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,3,4,6,7,8-Hexachlorodibenzofuran
Description2,3,4,6,7,8-Hexachlorodibenzofuran, also known as 2,3,4,6,7,8-HXCDF or PCDF 130, 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. 2,3,4,6,7,8-Hexachlorodibenzofuran is an extremely weak basic (essentially neutral) compound (based on its pKa). 2,3,4,6,7,8-Hexachlorodibenzofuran is a potentially toxic compound. 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. 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. 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. 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. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,3,4,6,7,8-hexachlorodibenzofuran is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,3,4,6,7,8-Hexachlorodibenzofuran 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0245433 (2,3,4,6,7,8-Hexachlorodibenzofuran)


  Mrv0541 02241204442D          

 19 21  0  0  0  0            999 V2000
    0.1175   -0.7470    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6695   -1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765   -1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0285   -1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535   -1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4056   -1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125   -1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7646   -0.7470    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4675   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2744   -2.3162    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9154   -2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1704   -3.5424    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410   -3.0712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736   -2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666   -2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117   -3.5424    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4146   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924   -2.3162    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  2 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
Download

3D MOL for HMDB0245433 (2,3,4,6,7,8-Hexachlorodibenzofuran)

HMDB0245433
     RDKit          3D
2,3,4,6,7,8-Hexachlorodibenzofuran
 21 23  0  0  0  0  0  0  0  0999 V2000
   -4.2734    0.7298   -1.8940 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0077    0.2720   -0.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6849    0.4519   -1.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6949    0.0944   -0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305   -0.4483    0.9745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0803   -0.7037    1.6173 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1286   -0.3585    0.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4912   -0.4247    1.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0762   -1.0772    2.6283 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3651    0.0242    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0808   -0.1031    0.4991 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9145    0.5357   -1.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0810    1.0753   -2.2541 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5564    0.6055   -1.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6882    0.1555   -0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3651   -0.6316    1.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8020   -1.3229    2.8879 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3603   -0.2679    0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0686   -0.4877    0.8559 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3763    0.8740   -2.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2014    1.0074   -2.2473 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  2  0
  5 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 18  2  1  0
 15  4  1  0
 15  7  1  0
  3 20  1  0
 14 21  1  0
M  END
Download

3D SDF for HMDB0245433 (2,3,4,6,7,8-Hexachlorodibenzofuran)


  Mrv0541 02241204442D          

 19 21  0  0  0  0            999 V2000
    0.1175   -0.7470    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6695   -1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765   -1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0285   -1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535   -1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4056   -1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125   -1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7646   -0.7470    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4675   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2744   -2.3162    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9154   -2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1704   -3.5424    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410   -3.0712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736   -2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666   -2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117   -3.5424    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4146   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924   -2.3162    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  2 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245433

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H2Cl6O/c13-5-1-3-4-2-6(14)8(16)10(18)12(4)19-11(3)9(17)7(5)15/h1-2H

> <INCHI_KEY>
XTAHLACQOVXINQ-UHFFFAOYSA-N

> <FORMULA>
C12H2Cl6O

> <MOLECULAR_WEIGHT>
374.862

> <EXACT_MASS>
371.823680928

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
32.23327251480752

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.06

> <JCHEM_LOGP>
6.775515154999999

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2201991798764285

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
80.05559999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e-03 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0245433 (2,3,4,6,7,8-Hexachlorodibenzofuran)

HMDB0245433
     RDKit          3D
2,3,4,6,7,8-Hexachlorodibenzofuran
 21 23  0  0  0  0  0  0  0  0999 V2000
   -4.2734    0.7298   -1.8940 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0077    0.2720   -0.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6849    0.4519   -1.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6949    0.0944   -0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305   -0.4483    0.9745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0803   -0.7037    1.6173 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1286   -0.3585    0.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4912   -0.4247    1.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0762   -1.0772    2.6283 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3651    0.0242    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0808   -0.1031    0.4991 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9145    0.5357   -1.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0810    1.0753   -2.2541 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5564    0.6055   -1.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6882    0.1555   -0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3651   -0.6316    1.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8020   -1.3229    2.8879 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3603   -0.2679    0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0686   -0.4877    0.8559 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3763    0.8740   -2.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2014    1.0074   -2.2473 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  2  0
  5 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 18  2  1  0
 15  4  1  0
 15  7  1  0
  3 20  1  0
 14 21  1  0
M  END
Download

PDB for HMDB0245433 (2,3,4,6,7,8-Hexachlorodibenzofuran)

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       0.219  -1.394   0.000  0.00  0.00          Cl+0
HETATM    2  C   UNK     0       1.250  -2.539   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.756  -2.219   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.787  -3.363   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.327  -3.363   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.357  -2.219   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.863  -2.539   0.000  0.00  0.00           C+0
HETATM    8 Cl   UNK     0       8.894  -1.394   0.000  0.00  0.00          Cl+0
HETATM    9  C   UNK     0       8.339  -4.003   0.000  0.00  0.00           C+0
HETATM   10 Cl   UNK     0       9.846  -4.324   0.000  0.00  0.00          Cl+0
HETATM   11  C   UNK     0       7.309  -5.148   0.000  0.00  0.00           C+0
HETATM   12 Cl   UNK     0       7.785  -6.612   0.000  0.00  0.00          Cl+0
HETATM   13  C   UNK     0       5.803  -4.828   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.557  -5.733   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.311  -4.828   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.804  -5.148   0.000  0.00  0.00           C+0
HETATM   17 Cl   UNK     0       1.329  -6.612   0.000  0.00  0.00          Cl+0
HETATM   18  C   UNK     0       0.774  -4.003   0.000  0.00  0.00           C+0
HETATM   19 Cl   UNK     0      -0.732  -4.324   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   15                                                  
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    5   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14    4   16                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16    2   19                                                  
CONECT   19   18                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END
Download

3D PDB for HMDB0245433 (2,3,4,6,7,8-Hexachlorodibenzofuran)

COMPND    HMDB0245433
HETATM    1 CL1  UNL     1      -4.273   0.730  -1.894  1.00  0.00          CL  
HETATM    2  C1  UNL     1      -3.008   0.272  -0.779  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.685   0.452  -1.123  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.695   0.094  -0.252  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.030  -0.448   0.975  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.080  -0.704   1.617  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.129  -0.358   0.880  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.491  -0.425   1.102  1.00  0.00           C  
HETATM    9 CL2  UNL     1       3.076  -1.077   2.628  1.00  0.00          CL  
HETATM   10  C7  UNL     1       3.365   0.024   0.119  1.00  0.00           C  
HETATM   11 CL3  UNL     1       5.081  -0.103   0.499  1.00  0.00          CL  
HETATM   12  C8  UNL     1       2.914   0.536  -1.077  1.00  0.00           C  
HETATM   13 CL4  UNL     1       4.081   1.075  -2.254  1.00  0.00          CL  
HETATM   14  C9  UNL     1       1.556   0.605  -1.308  1.00  0.00           C  
HETATM   15  C10 UNL     1       0.688   0.156  -0.321  1.00  0.00           C  
HETATM   16  C11 UNL     1      -2.365  -0.632   1.326  1.00  0.00           C  
HETATM   17 CL5  UNL     1      -2.802  -1.323   2.888  1.00  0.00          CL  
HETATM   18  C12 UNL     1      -3.360  -0.268   0.440  1.00  0.00           C  
HETATM   19 CL6  UNL     1      -5.069  -0.488   0.856  1.00  0.00          CL  
HETATM   20  H1  UNL     1      -1.376   0.874  -2.075  1.00  0.00           H  
HETATM   21  H2  UNL     1       1.201   1.007  -2.247  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3   18
CONECT    3    4   20
CONECT    4    5    5   15
CONECT    5    6   16
CONECT    6    7
CONECT    7    8    8   15
CONECT    8    9   10
CONECT   10   11   12   12
CONECT   12   13   14
CONECT   14   15   15   21
CONECT   16   17   18   18
CONECT   18   19
END
Download

SMILES for HMDB0245433 (2,3,4,6,7,8-Hexachlorodibenzofuran)

ClC1=C(Cl)C(Cl)=C2OC3=C(Cl)C(Cl)=C(Cl)C=C3C2=C1
Download

INCHI for HMDB0245433 (2,3,4,6,7,8-Hexachlorodibenzofuran)

InChI=1S/C12H2Cl6O/c13-5-1-3-4-2-6(14)8(16)10(18)12(4)19-11(3)9(17)7(5)15/h1-2H
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
2,3,4,6,7,8-HXCDFKegg
PCDF 130Kegg
Chemical FormulaC12H2Cl6O
Average Molecular Weight374.862
Monoisotopic Molecular Weight371.823680928
IUPAC Name4,5,6,10,11,12-hexachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene
Traditional Name4,5,6,10,11,12-hexachloro-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=C3C2=C1
InChI Identifier
InChI=1S/C12H2Cl6O/c13-5-1-3-4-2-6(14)8(16)10(18)12(4)19-11(3)9(17)7(5)15/h1-2H
InChI KeyXTAHLACQOVXINQ-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
logP7.06ALOGPS
logP6.78ChemAxon
logS-5.4ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area13.14 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity80.06 m³·mol⁻¹ChemAxon
Polarizability32.23 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]+173.39130932474
DeepCCS[M-H]-171.03330932474
DeepCCS[M-2H]-204.21430932474
DeepCCS[M+Na]+179.48430932474
AllCCS[M+H]+163.832859911
AllCCS[M+H-H2O]+160.632859911
AllCCS[M+NH4]+166.732859911
AllCCS[M+Na]+167.632859911
AllCCS[M-H]-119.932859911
AllCCS[M+Na-2H]-118.232859911
AllCCS[M+HCOO]-116.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,3,4,6,7,8-HexachlorodibenzofuranClC1=C(Cl)C(Cl)=C2OC3=C(Cl)C(Cl)=C(Cl)C=C3C2=C13383.7Standard polar33892256
2,3,4,6,7,8-HexachlorodibenzofuranClC1=C(Cl)C(Cl)=C2OC3=C(Cl)C(Cl)=C(Cl)C=C3C2=C12687.8Standard non polar33892256
2,3,4,6,7,8-HexachlorodibenzofuranClC1=C(Cl)C(Cl)=C2OC3=C(Cl)C(Cl)=C(Cl)C=C3C2=C12757.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,3,4,6,7,8-Hexachlorodibenzofuran GC-MS (Non-derivatized) - 70eV, Positivesplash10-00fr-0009000000-ff7cc11fa8789a7862112021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3,4,6,7,8-Hexachlorodibenzofuran GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-00dr-1924000000-20b8d16e34cfbabadf022014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,4,6,7,8-Hexachlorodibenzofuran 10V, Positive-QTOFsplash10-00di-0009000000-20b2cb1a5d206fbaec912016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,4,6,7,8-Hexachlorodibenzofuran 20V, Positive-QTOFsplash10-00di-0009000000-20b2cb1a5d206fbaec912016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,4,6,7,8-Hexachlorodibenzofuran 40V, Positive-QTOFsplash10-00di-0009000000-20b2cb1a5d206fbaec912016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,4,6,7,8-Hexachlorodibenzofuran 10V, Negative-QTOFsplash10-00di-0009000000-69d3592afa6b3293a3322016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,4,6,7,8-Hexachlorodibenzofuran 20V, Negative-QTOFsplash10-00di-0009000000-1f4744f48b2202d3dfbc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,4,6,7,8-Hexachlorodibenzofuran 40V, Negative-QTOFsplash10-00di-0009000000-6af93f483cbe7f2e551d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,4,6,7,8-Hexachlorodibenzofuran 10V, Positive-QTOFsplash10-00di-0009000000-e0e73f4e52e78f1cea1b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,4,6,7,8-Hexachlorodibenzofuran 20V, Positive-QTOFsplash10-00di-0009000000-e0e73f4e52e78f1cea1b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,4,6,7,8-Hexachlorodibenzofuran 40V, Positive-QTOFsplash10-00di-0009000000-e0e73f4e52e78f1cea1b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,4,6,7,8-Hexachlorodibenzofuran 10V, Negative-QTOFsplash10-00di-0009000000-1b134c646582fabc03272021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,4,6,7,8-Hexachlorodibenzofuran 20V, Negative-QTOFsplash10-00di-0009000000-1b134c646582fabc03272021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,4,6,7,8-Hexachlorodibenzofuran 40V, Negative-QTOFsplash10-00di-0009000000-1b134c646582fabc03272021-10-12Wishart 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 IDC18110
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 ]