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Showing metabocard for 1,2,3,7,8,9-Hexachlorodibenzo-P-dioxin (HMDB0244138)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:19:28 UTC
Update Date2021-09-26 22:51:41 UTC
HMDB IDHMDB0244138
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,2,3,7,8,9-Hexachlorodibenzo-P-dioxin
Description1,2,3,7,8,9-Hexachlorodibenzo-p-dioxin, also known as 1,2,3,7,8,9-HXCDD or PCDD 70, belongs to the class of organic compounds known as chlorinated dibenzo-p-dioxins. These are organic compounds containing a chlorine atom attached to a dibenzo-p-dioxin moiety. 1,2,3,7,8,9-Hexachlorodibenzo-p-dioxin 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 very few articles have been published on 1,2,3,7,8,9-Hexachlorodibenzo-p-dioxin. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,2,3,7,8,9-hexachlorodibenzo-p-dioxin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,2,3,7,8,9-Hexachlorodibenzo-P-dioxin 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 HMDB0244138 (1,2,3,7,8,9-Hexachlorodibenzo-P-dioxin)


  Mrv0541 02241205072D          

 20 22  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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
  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
 15 16  1  0  0  0  0
  4 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
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3D MOL for HMDB0244138 (1,2,3,7,8,9-Hexachlorodibenzo-P-dioxin)

HMDB0244138
     RDKit          3D
1,2,3,7,8,9-Hexachlorodibenzo-P-dioxin
 22 24  0  0  0  0  0  0  0  0999 V2000
   -4.9289   -0.4095    2.2201 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5323   -0.2368    1.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2470   -0.2768    1.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1194   -0.1418    0.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458    0.0410   -0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5131    0.0837   -0.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6509    0.3182   -2.6782 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6262   -0.0535   -0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2234    0.0069   -0.8743 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1057    0.1804   -1.2084 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1552    0.1276   -0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2525   -0.0557    0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5128   -0.1013    1.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6170    0.0352    0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2264   -0.0242    1.2575 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5137    0.2196   -0.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    0.3861   -1.7800 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2812    0.2679   -1.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1159    0.5002   -3.1385 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1195   -0.1949    1.5728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1957   -0.4235    2.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5928   -0.2486    2.4159 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
  6  8  2  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 12 20  1  0
  8  2  1  0
 18 11  1  0
 20  4  1  0
  3 21  1  0
 13 22  1  0
M  END
Download

3D SDF for HMDB0244138 (1,2,3,7,8,9-Hexachlorodibenzo-P-dioxin)


  Mrv0541 02241205072D          

 20 22  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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
  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
 15 16  1  0  0  0  0
  4 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244138

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=CC2=C(OC3=C(Cl)C(Cl)=C(Cl)C=C3O2)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H2Cl6O2/c13-3-1-5-11(9(17)7(3)15)20-12-6(19-5)2-4(14)8(16)10(12)18/h1-2H

> <INCHI_KEY>
LGIRBUBHIWTVCK-UHFFFAOYSA-N

> <FORMULA>
C12H2Cl6O2

> <MOLECULAR_WEIGHT>
390.861

> <EXACT_MASS>
387.81859555

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
32.796523748935684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,7,8,9-hexachlorooxanthrene

> <ALOGPS_LOGP>
7.40

> <JCHEM_LOGP>
6.624842424000001

> <ALOGPS_LOGS>
-6.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.295005083994022

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
81.3104

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.58e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,7,8,9-hexachlorooxanthrene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0244138 (1,2,3,7,8,9-Hexachlorodibenzo-P-dioxin)

HMDB0244138
     RDKit          3D
1,2,3,7,8,9-Hexachlorodibenzo-P-dioxin
 22 24  0  0  0  0  0  0  0  0999 V2000
   -4.9289   -0.4095    2.2201 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5323   -0.2368    1.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2470   -0.2768    1.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1194   -0.1418    0.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458    0.0410   -0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5131    0.0837   -0.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6509    0.3182   -2.6782 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6262   -0.0535   -0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2234    0.0069   -0.8743 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1057    0.1804   -1.2084 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1552    0.1276   -0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2525   -0.0557    0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5128   -0.1013    1.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6170    0.0352    0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2264   -0.0242    1.2575 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5137    0.2196   -0.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    0.3861   -1.7800 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2812    0.2679   -1.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1159    0.5002   -3.1385 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1195   -0.1949    1.5728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1957   -0.4235    2.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5928   -0.2486    2.4159 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
  6  8  2  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 12 20  1  0
  8  2  1  0
 18 11  1  0
 20  4  1  0
  3 21  1  0
 13 22  1  0
M  END
Download

PDB for HMDB0244138 (1,2,3,7,8,9-Hexachlorodibenzo-P-dioxin)

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       1.334  -2.310   0.000  0.00  0.00          Cl+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    9 Cl   UNK     0      12.003  -2.310   0.000  0.00  0.00          Cl+0
HETATM   10  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   11 Cl   UNK     0      12.003  -5.390   0.000  0.00  0.00          Cl+0
HETATM   12  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   13 Cl   UNK     0       9.336  -6.930   0.000  0.00  0.00          Cl+0
HETATM   14  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   18 Cl   UNK     0       4.001  -6.930   0.000  0.00  0.00          Cl+0
HETATM   19  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   20 Cl   UNK     0       1.334  -5.390   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                                                       
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   16                                                       
CONECT   16   15    4   17                                                  
CONECT   17   16   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 HMDB0244138 (1,2,3,7,8,9-Hexachlorodibenzo-P-dioxin)

COMPND    HMDB0244138
HETATM    1 CL1  UNL     1      -4.929  -0.410   2.220  1.00  0.00          CL  
HETATM    2  C1  UNL     1      -3.532  -0.237   1.213  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.247  -0.277   1.740  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.119  -0.142   0.959  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.246   0.041  -0.399  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.513   0.084  -0.941  1.00  0.00           C  
HETATM    7 CL2  UNL     1      -2.651   0.318  -2.678  1.00  0.00          CL  
HETATM    8  C6  UNL     1      -3.626  -0.053  -0.142  1.00  0.00           C  
HETATM    9 CL3  UNL     1      -5.223   0.007  -0.874  1.00  0.00          CL  
HETATM   10  O1  UNL     1      -0.106   0.180  -1.208  1.00  0.00           O  
HETATM   11  C7  UNL     1       1.155   0.128  -0.593  1.00  0.00           C  
HETATM   12  C8  UNL     1       1.252  -0.056   0.763  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.513  -0.101   1.326  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.617   0.035   0.530  1.00  0.00           C  
HETATM   15 CL4  UNL     1       5.226  -0.024   1.257  1.00  0.00          CL  
HETATM   16  C11 UNL     1       3.514   0.220  -0.835  1.00  0.00           C  
HETATM   17 CL5  UNL     1       5.001   0.386  -1.780  1.00  0.00          CL  
HETATM   18  C12 UNL     1       2.281   0.268  -1.412  1.00  0.00           C  
HETATM   19 CL6  UNL     1       2.116   0.500  -3.139  1.00  0.00          CL  
HETATM   20  O2  UNL     1       0.120  -0.195   1.573  1.00  0.00           O  
HETATM   21  H1  UNL     1      -2.196  -0.424   2.820  1.00  0.00           H  
HETATM   22  H2  UNL     1       2.593  -0.249   2.416  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3    8
CONECT    3    4   21
CONECT    4    5    5   20
CONECT    5    6   10
CONECT    6    7    8    8
CONECT    8    9
CONECT   10   11
CONECT   11   12   12   18
CONECT   12   13   20
CONECT   13   14   14   22
CONECT   14   15   16
CONECT   16   17   18   18
CONECT   18   19
END
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SMILES for HMDB0244138 (1,2,3,7,8,9-Hexachlorodibenzo-P-dioxin)

ClC1=CC2=C(OC3=C(Cl)C(Cl)=C(Cl)C=C3O2)C(Cl)=C1Cl
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INCHI for HMDB0244138 (1,2,3,7,8,9-Hexachlorodibenzo-P-dioxin)

InChI=1S/C12H2Cl6O2/c13-3-1-5-11(9(17)7(3)15)20-12-6(19-5)2-4(14)8(16)10(12)18/h1-2H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,2,3,7,8,9-HXCDDKegg
PCDD 70Kegg
1,2,3,6,7,8-Hexachlorodibenzo-p-dioxinMeSH
1,2,3,6,7,8-HexachlorodibenzodioxinMeSH
HXCDDMeSH
Chemical FormulaC12H2Cl6O2
Average Molecular Weight390.861
Monoisotopic Molecular Weight387.81859555
IUPAC Name1,2,3,7,8,9-hexachlorooxanthrene
Traditional Name1,2,3,7,8,9-hexachlorooxanthrene
CAS Registry NumberNot Available
SMILES
ClC1=CC2=C(OC3=C(Cl)C(Cl)=C(Cl)C=C3O2)C(Cl)=C1Cl
InChI Identifier
InChI=1S/C12H2Cl6O2/c13-3-1-5-11(9(17)7(3)15)20-12-6(19-5)2-4(14)8(16)10(12)18/h1-2H
InChI KeyLGIRBUBHIWTVCK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as chlorinated dibenzo-p-dioxins. These are organic compounds containing a chlorine atom attached to a dibenzo-p-dioxin moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzodioxins
Sub ClassBenzo-p-dioxins
Direct ParentChlorinated dibenzo-p-dioxins
Alternative Parents
Substituents
  • Chlorinated-dibenzo-p-dioxin
  • Diaryl ether
  • Benzenoid
  • Aryl halide
  • Aryl chloride
  • Oxacycle
  • Ether
  • 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
Role
Biological role
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
logP7.4ALOGPS
logP6.62ChemAxon
logS-6.8ALOGPS
pKa (Strongest Basic)-9.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity81.31 m³·mol⁻¹ChemAxon
Polarizability32.8 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]+172.67130932474
DeepCCS[M-H]-170.31330932474
DeepCCS[M-2H]-204.02730932474
DeepCCS[M+Na]+179.25430932474
AllCCS[M+H]+165.232859911
AllCCS[M+H-H2O]+162.332859911
AllCCS[M+NH4]+167.932859911
AllCCS[M+Na]+168.632859911
AllCCS[M-H]-120.232859911
AllCCS[M+Na-2H]-118.332859911
AllCCS[M+HCOO]-116.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,2,3,7,8,9-Hexachlorodibenzo-P-dioxinClC1=CC2=C(OC3=C(Cl)C(Cl)=C(Cl)C=C3O2)C(Cl)=C1Cl3475.1Standard polar33892256
1,2,3,7,8,9-Hexachlorodibenzo-P-dioxinClC1=CC2=C(OC3=C(Cl)C(Cl)=C(Cl)C=C3O2)C(Cl)=C1Cl2792.3Standard non polar33892256
1,2,3,7,8,9-Hexachlorodibenzo-P-dioxinClC1=CC2=C(OC3=C(Cl)C(Cl)=C(Cl)C=C3O2)C(Cl)=C1Cl2806.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,2,3,7,8,9-Hexachlorodibenzo-P-dioxin GC-MS (Non-derivatized) - 70eV, Positivesplash10-000l-0019000000-c6b0423e6eba042091002021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2,3,7,8,9-Hexachlorodibenzo-P-dioxin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0006-0219000000-b18bbe18f6207c8976032014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,7,8,9-Hexachlorodibenzo-P-dioxin 10V, Positive-QTOFsplash10-000i-0009000000-2a23ee9dc15685f33f6c2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,7,8,9-Hexachlorodibenzo-P-dioxin 20V, Positive-QTOFsplash10-000i-0009000000-2a23ee9dc15685f33f6c2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,7,8,9-Hexachlorodibenzo-P-dioxin 40V, Positive-QTOFsplash10-000i-0009000000-2a23ee9dc15685f33f6c2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,7,8,9-Hexachlorodibenzo-P-dioxin 10V, Negative-QTOFsplash10-000i-0009000000-3d3c43bccd9ba1a9ad9a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,7,8,9-Hexachlorodibenzo-P-dioxin 20V, Negative-QTOFsplash10-000i-0009000000-cd3ee89cd1aa411de59a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,7,8,9-Hexachlorodibenzo-P-dioxin 40V, Negative-QTOFsplash10-000i-0009000000-684b592f3c42b864af6c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,7,8,9-Hexachlorodibenzo-P-dioxin 10V, Positive-QTOFsplash10-000i-0009000000-928cd731c98959c5c2742021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,7,8,9-Hexachlorodibenzo-P-dioxin 20V, Positive-QTOFsplash10-000i-0009000000-928cd731c98959c5c2742021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,7,8,9-Hexachlorodibenzo-P-dioxin 40V, Positive-QTOFsplash10-000i-0009000000-928cd731c98959c5c2742021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,7,8,9-Hexachlorodibenzo-P-dioxin 10V, Negative-QTOFsplash10-000i-0009000000-efb6116aebb54e51b4ed2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,7,8,9-Hexachlorodibenzo-P-dioxin 20V, Negative-QTOFsplash10-000i-0009000000-efb6116aebb54e51b4ed2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,7,8,9-Hexachlorodibenzo-P-dioxin 40V, Negative-QTOFsplash10-000i-0009000000-efb6116aebb54e51b4ed2021-10-12Wishart 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 ID27495
KEGG Compound IDC18102
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound29575
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 ]