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Showing metabocard for 1,2,3,7,8-Pentachlorodibenzofuran (HMDB0244137)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:19:25 UTC
Update Date2021-09-26 22:51:40 UTC
HMDB IDHMDB0244137
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,2,3,7,8-Pentachlorodibenzofuran
Description1,2,3,7,8-Pentachlorodibenzofuran, also known as 1,2,3,7,8-pecdf or PCDF 94, 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. 1,2,3,7,8-Pentachlorodibenzofuran is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on 1,2,3,7,8-Pentachlorodibenzofuran. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,2,3,7,8-pentachlorodibenzofuran is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,2,3,7,8-Pentachlorodibenzofuran 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 HMDB0244137 (1,2,3,7,8-Pentachlorodibenzofuran)


  Mrv0541 02241204432D          

 18 20  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
    4.4560   -2.7887    0.0000 Cl  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  1  0  0  0  0
 12 14  2  0  0  0  0
  6 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
  2 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
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3D MOL for HMDB0244137 (1,2,3,7,8-Pentachlorodibenzofuran)

HMDB0244137
     RDKit          3D
1,2,3,7,8-Pentachlorodibenzofuran
 21 23  0  0  0  0  0  0  0  0999 V2000
    5.1297    0.0736    0.0692 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3774    0.1363    0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077   -0.9655   -0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2287   -0.9024   -0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2922   -1.7966   -0.3840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8890   -1.2866   -0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1947   -1.7533   -0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2955   -0.9490   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9376   -1.5820   -0.3922 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0973    0.3792    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4282    1.4952    0.2761 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8102    0.8931    0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5348    2.5768    0.5392 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7331    0.0653    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6368    0.3438    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4052    1.4496    0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.3562    0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7515    2.7927    0.6407 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1039   -1.9053   -0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3306   -2.8102   -0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9466    2.3892    0.5246 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  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17  2  1  0
 15  4  2  0
 14  6  1  0
  3 19  1  0
  7 20  1  0
 16 21  1  0
M  END
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3D SDF for HMDB0244137 (1,2,3,7,8-Pentachlorodibenzofuran)


  Mrv0541 02241204432D          

 18 20  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
    4.4560   -2.7887    0.0000 Cl  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  1  0  0  0  0
 12 14  2  0  0  0  0
  6 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
  2 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244137

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl5O/c13-5-1-4-8(2-6(5)14)18-9-3-7(15)11(16)12(17)10(4)9/h1-3H

> <INCHI_KEY>
SBMIVUVRFPGOEB-UHFFFAOYSA-N

> <FORMULA>
C12H3Cl5O

> <MOLECULAR_WEIGHT>
340.417

> <EXACT_MASS>
337.862653253

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
29.84162515380308

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.65

> <JCHEM_LOGP>
6.171470478666666

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6909502960710063

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
75.2508

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,11,12-pentachloro-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 HMDB0244137 (1,2,3,7,8-Pentachlorodibenzofuran)

HMDB0244137
     RDKit          3D
1,2,3,7,8-Pentachlorodibenzofuran
 21 23  0  0  0  0  0  0  0  0999 V2000
    5.1297    0.0736    0.0692 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3774    0.1363    0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077   -0.9655   -0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2287   -0.9024   -0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2922   -1.7966   -0.3840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8890   -1.2866   -0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1947   -1.7533   -0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2955   -0.9490   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9376   -1.5820   -0.3922 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0973    0.3792    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4282    1.4952    0.2761 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8102    0.8931    0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5348    2.5768    0.5392 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7331    0.0653    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6368    0.3438    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4052    1.4496    0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.3562    0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7515    2.7927    0.6407 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1039   -1.9053   -0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3306   -2.8102   -0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9466    2.3892    0.5246 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  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17  2  1  0
 15  4  2  0
 14  6  1  0
  3 19  1  0
  7 20  1  0
 16 21  1  0
M  END
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PDB for HMDB0244137 (1,2,3,7,8-Pentachlorodibenzofuran)

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 Cl   UNK     0       8.318  -5.206   0.000  0.00  0.00          Cl+0
HETATM   14  C   UNK     0       7.763  -2.597   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.223  -2.597   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.193  -3.741   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.686  -3.421   0.000  0.00  0.00           C+0
HETATM   18 Cl   UNK     0       2.656  -4.565   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   15                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   14                                                  
CONECT    7    6    8                                                       
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    6   15                                                  
CONECT   15   14    4   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16    2   18                                                  
CONECT   18   17                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   40    0
END
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3D PDB for HMDB0244137 (1,2,3,7,8-Pentachlorodibenzofuran)

COMPND    HMDB0244137
HETATM    1 CL1  UNL     1       5.130   0.074   0.069  1.00  0.00          CL  
HETATM    2  C1  UNL     1       3.377   0.136   0.065  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.608  -0.965  -0.181  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.229  -0.902  -0.182  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.292  -1.797  -0.384  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.889  -1.287  -0.286  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.195  -1.753  -0.401  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.296  -0.949  -0.239  1.00  0.00           C  
HETATM    9 CL2  UNL     1      -4.938  -1.582  -0.392  1.00  0.00          CL  
HETATM   10  C7  UNL     1      -3.097   0.379   0.049  1.00  0.00           C  
HETATM   11 CL3  UNL     1      -4.428   1.495   0.276  1.00  0.00          CL  
HETATM   12  C8  UNL     1      -1.810   0.893   0.174  1.00  0.00           C  
HETATM   13 CL4  UNL     1      -1.535   2.577   0.539  1.00  0.00          CL  
HETATM   14  C9  UNL     1      -0.733   0.065   0.006  1.00  0.00           C  
HETATM   15  C10 UNL     1       0.637   0.344   0.081  1.00  0.00           C  
HETATM   16  C11 UNL     1       1.405   1.450   0.327  1.00  0.00           C  
HETATM   17  C12 UNL     1       2.771   1.356   0.321  1.00  0.00           C  
HETATM   18 CL5  UNL     1       3.751   2.793   0.641  1.00  0.00          CL  
HETATM   19  H1  UNL     1       3.104  -1.905  -0.378  1.00  0.00           H  
HETATM   20  H2  UNL     1      -2.331  -2.810  -0.630  1.00  0.00           H  
HETATM   21  H3  UNL     1       0.947   2.389   0.525  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3   17
CONECT    3    4   19
CONECT    4    5   15   15
CONECT    5    6
CONECT    6    7    7   14
CONECT    7    8   20
CONECT    8    9   10   10
CONECT   10   11   12
CONECT   12   13   14   14
CONECT   14   15
CONECT   15   16
CONECT   16   17   17   21
CONECT   17   18
END
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SMILES for HMDB0244137 (1,2,3,7,8-Pentachlorodibenzofuran)

ClC1=C(Cl)C=C2C(OC3=CC(Cl)=C(Cl)C(Cl)=C23)=C1
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INCHI for HMDB0244137 (1,2,3,7,8-Pentachlorodibenzofuran)

InChI=1S/C12H3Cl5O/c13-5-1-4-8(2-6(5)14)18-9-3-7(15)11(16)12(17)10(4)9/h1-3H
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Synonyms
ValueSource
1,2,3,7,8-PeCDFKegg
PCDF 94Kegg
1,2,3,7,8-PCDBFHMDB
1,2,3,7,8-Pentachlorodibenzofuran, 13-12C-labeledHMDB
Chemical FormulaC12H3Cl5O
Average Molecular Weight340.417
Monoisotopic Molecular Weight337.862653253
IUPAC Name3,4,5,11,12-pentachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene
Traditional Name3,4,5,11,12-pentachloro-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(Cl)=C23)=C1
InChI Identifier
InChI=1S/C12H3Cl5O/c13-5-1-4-8(2-6(5)14)18-9-3-7(15)11(16)12(17)10(4)9/h1-3H
InChI KeySBMIVUVRFPGOEB-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 locationSource
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
logP6.65ALOGPS
logP6.17ChemAxon
logS-5.2ALOGPS
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area13.14 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity75.25 m³·mol⁻¹ChemAxon
Polarizability29.84 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-2H]-204.55430932474
DeepCCS[M+Na]+180.11930932474
AllCCS[M+H]+160.032859911
AllCCS[M+H-H2O]+156.532859911
AllCCS[M+NH4]+163.132859911
AllCCS[M+Na]+164.032859911
AllCCS[M-H]-129.232859911
AllCCS[M+Na-2H]-127.832859911
AllCCS[M+HCOO]-126.432859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.7.76 minutes32390414
Predicted by Siyang on May 30, 202230.5722 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.09 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3999.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid1231.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid463.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid943.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid588.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1240.1 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid1203.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)676.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid2477.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid1098.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2544.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1089.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid782.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate1298.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA594.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water381.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,2,3,7,8-PentachlorodibenzofuranClC1=C(Cl)C=C2C(OC3=CC(Cl)=C(Cl)C(Cl)=C23)=C13235.6Standard polar33892256
1,2,3,7,8-PentachlorodibenzofuranClC1=C(Cl)C=C2C(OC3=CC(Cl)=C(Cl)C(Cl)=C23)=C12509.6Standard non polar33892256
1,2,3,7,8-PentachlorodibenzofuranClC1=C(Cl)C=C2C(OC3=CC(Cl)=C(Cl)C(Cl)=C23)=C12516.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,2,3,7,8-Pentachlorodibenzofuran GC-MS (Non-derivatized) - 70eV, Positivesplash10-000l-0039000000-e8c091f9367b338a86502021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2,3,7,8-Pentachlorodibenzofuran GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0006-1439000000-0acd2154ffb473e6333c2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,7,8-Pentachlorodibenzofuran 10V, Positive-QTOFsplash10-000i-0009000000-865f07ffa6c82e85f72d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,7,8-Pentachlorodibenzofuran 20V, Positive-QTOFsplash10-000i-0009000000-865f07ffa6c82e85f72d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,7,8-Pentachlorodibenzofuran 40V, Positive-QTOFsplash10-000i-0009000000-11bef2f4047ae38902162016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,7,8-Pentachlorodibenzofuran 10V, Negative-QTOFsplash10-000i-0009000000-734b9a26842ce1dd034f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,7,8-Pentachlorodibenzofuran 20V, Negative-QTOFsplash10-000i-0009000000-734b9a26842ce1dd034f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,7,8-Pentachlorodibenzofuran 40V, Negative-QTOFsplash10-002r-0079000000-aae5e2c693402c32c5fa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,7,8-Pentachlorodibenzofuran 10V, Positive-QTOFsplash10-000i-0009000000-2e96411ec79d32a6c0f02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,7,8-Pentachlorodibenzofuran 20V, Positive-QTOFsplash10-000i-0009000000-2e96411ec79d32a6c0f02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,7,8-Pentachlorodibenzofuran 40V, Positive-QTOFsplash10-000i-0009000000-2e96411ec79d32a6c0f02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,7,8-Pentachlorodibenzofuran 10V, Negative-QTOFsplash10-000i-0009000000-37baa86188cb7e3f28772021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,7,8-Pentachlorodibenzofuran 20V, Negative-QTOFsplash10-000i-0009000000-37baa86188cb7e3f28772021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,7,8-Pentachlorodibenzofuran 40V, Negative-QTOFsplash10-000i-0009000000-37baa86188cb7e3f28772021-10-12Wishart 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 ID38427
KEGG Compound IDC18105
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound42138
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 ]