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Showing metabocard for 1,2,3,4,6,7,8-Heptachlorodibenzo-P-dioxin (HMDB0253098)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 11:17:05 UTC
Update Date2021-09-26 23:06:06 UTC
HMDB IDHMDB0253098
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,2,3,4,6,7,8-Heptachlorodibenzo-P-dioxin
Description1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin, also known as 1,2,3,4,6,7,8-HPCDD or PCDD 73, 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. 1,2,3,4,6,7,8-Heptachlorodibenzo-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 a significant number of articles have been published on 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,2,3,4,6,7,8-heptachlorodibenzo-p-dioxin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,2,3,4,6,7,8-Heptachlorodibenzo-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.
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0253098 (1,2,3,4,6,7,8-Heptachlorodibenzo-P-dioxin)


  Mrv0541 02241204202D          

 21 23  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
    5.0013   -0.4125    0.0000 Cl  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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 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
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  4 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 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 HMDB0253098 (1,2,3,4,6,7,8-Heptachlorodibenzo-P-dioxin)

HMDB0253098
     RDKit          3D
1,2,3,4,6,7,8-Heptachlorodibenzo-P-dioxin
 22 24  0  0  0  0  0  0  0  0999 V2000
   -4.9358    2.0009   -0.8573 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5388    1.0188   -0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2639    1.5451   -0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1299    0.8061   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2707   -0.5468    0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5477   -1.0673    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7340   -2.7607    0.4838 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6788   -0.3287   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2948   -1.0133   -0.1368 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1404   -1.3058    0.3133 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1327   -0.7512    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2791   -1.4795    0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0911   -3.1822    0.9417 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5362   -0.9398    0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9353   -1.9339    0.8407 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7018    0.4016    0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3026    1.0727    0.1226 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5636    1.1323   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7302    2.8101   -0.4963 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2930    0.5954   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1458    1.3315   -0.3192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1765    2.5948   -0.8024 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
 12 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
  8  2  1  0
 20 11  1  0
 21  4  1  0
  3 22  1  0
M  END
Download

3D SDF for HMDB0253098 (1,2,3,4,6,7,8-Heptachlorodibenzo-P-dioxin)


  Mrv0541 02241204202D          

 21 23  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
    5.0013   -0.4125    0.0000 Cl  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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 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
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  4 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253098

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12HCl7O2/c13-2-1-3-10(7(17)4(2)14)21-12-9(19)6(16)5(15)8(18)11(12)20-3/h1H

> <INCHI_KEY>
WCLNVRQZUKYVAI-UHFFFAOYSA-N

> <FORMULA>
C12HCl7O2

> <MOLECULAR_WEIGHT>
425.306

> <EXACT_MASS>
421.779623225

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
34.936581207296406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4,6,7,8-heptachlorooxanthrene

> <ALOGPS_LOGP>
7.50

> <JCHEM_LOGP>
7.228887100333333

> <ALOGPS_LOGS>
-7.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.450065454030609

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
86.11519999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptachlorodibenzo-P-dioxin

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0253098 (1,2,3,4,6,7,8-Heptachlorodibenzo-P-dioxin)

HMDB0253098
     RDKit          3D
1,2,3,4,6,7,8-Heptachlorodibenzo-P-dioxin
 22 24  0  0  0  0  0  0  0  0999 V2000
   -4.9358    2.0009   -0.8573 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5388    1.0188   -0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2639    1.5451   -0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1299    0.8061   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2707   -0.5468    0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5477   -1.0673    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7340   -2.7607    0.4838 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6788   -0.3287   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2948   -1.0133   -0.1368 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1404   -1.3058    0.3133 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1327   -0.7512    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2791   -1.4795    0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0911   -3.1822    0.9417 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5362   -0.9398    0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9353   -1.9339    0.8407 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7018    0.4016    0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3026    1.0727    0.1226 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5636    1.1323   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7302    2.8101   -0.4963 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2930    0.5954   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1458    1.3315   -0.3192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1765    2.5948   -0.8024 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
 12 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
  8  2  1  0
 20 11  1  0
 21  4  1  0
  3 22  1  0
M  END
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PDB for HMDB0253098 (1,2,3,4,6,7,8-Heptachlorodibenzo-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 Cl   UNK     0       9.336  -0.770   0.000  0.00  0.00          Cl+0
HETATM    9  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   10 Cl   UNK     0      12.003  -2.310   0.000  0.00  0.00          Cl+0
HETATM   11  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   12 Cl   UNK     0      12.003  -5.390   0.000  0.00  0.00          Cl+0
HETATM   13  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   14 Cl   UNK     0       9.336  -6.930   0.000  0.00  0.00          Cl+0
HETATM   15  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   19 Cl   UNK     0       4.001  -6.930   0.000  0.00  0.00          Cl+0
HETATM   20  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   21 Cl   UNK     0       1.334  -5.390   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   17                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   15                                                  
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   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    6   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16    4   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18    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 HMDB0253098 (1,2,3,4,6,7,8-Heptachlorodibenzo-P-dioxin)

COMPND    HMDB0253098
HETATM    1 CL1  UNL     1      -4.936   2.001  -0.857  1.00  0.00          CL  
HETATM    2  C1  UNL     1      -3.539   1.019  -0.512  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.264   1.545  -0.549  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.130   0.806  -0.283  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.271  -0.547   0.042  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.548  -1.067   0.078  1.00  0.00           C  
HETATM    7 CL2  UNL     1      -2.734  -2.761   0.484  1.00  0.00          CL  
HETATM    8  C6  UNL     1      -3.679  -0.329  -0.188  1.00  0.00           C  
HETATM    9 CL3  UNL     1      -5.295  -1.013  -0.137  1.00  0.00          CL  
HETATM   10  O1  UNL     1      -0.140  -1.306   0.313  1.00  0.00           O  
HETATM   11  C7  UNL     1       1.133  -0.751   0.269  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.279  -1.479   0.534  1.00  0.00           C  
HETATM   13 CL4  UNL     1       2.091  -3.182   0.942  1.00  0.00          CL  
HETATM   14  C9  UNL     1       3.536  -0.940   0.492  1.00  0.00           C  
HETATM   15 CL5  UNL     1       4.935  -1.934   0.841  1.00  0.00          CL  
HETATM   16  C10 UNL     1       3.702   0.402   0.172  1.00  0.00           C  
HETATM   17 CL6  UNL     1       5.303   1.073   0.123  1.00  0.00          CL  
HETATM   18  C11 UNL     1       2.564   1.132  -0.093  1.00  0.00           C  
HETATM   19 CL7  UNL     1       2.730   2.810  -0.496  1.00  0.00          CL  
HETATM   20  C12 UNL     1       1.293   0.595  -0.053  1.00  0.00           C  
HETATM   21  O2  UNL     1       0.146   1.332  -0.319  1.00  0.00           O  
HETATM   22  H1  UNL     1      -2.176   2.595  -0.802  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3    8
CONECT    3    4   22
CONECT    4    5    5   21
CONECT    5    6   10
CONECT    6    7    8    8
CONECT    8    9
CONECT   10   11
CONECT   11   12   12   20
CONECT   12   13   14
CONECT   14   15   16   16
CONECT   16   17   18
CONECT   18   19   20   20
CONECT   20   21
END
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SMILES for HMDB0253098 (1,2,3,4,6,7,8-Heptachlorodibenzo-P-dioxin)

ClC1=CC2=C(OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C3O2)C(Cl)=C1Cl
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INCHI for HMDB0253098 (1,2,3,4,6,7,8-Heptachlorodibenzo-P-dioxin)

InChI=1S/C12HCl7O2/c13-2-1-3-10(7(17)4(2)14)21-12-9(19)6(16)5(15)8(18)11(12)20-3/h1H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,2,3,4,6,7,8-HPCDDKegg
PCDD 73Kegg
1,2,3,4,6,7,8-HeptachlorodibenzodioxinMeSH
HPCDDMeSH
HCDDMeSH
Chemical FormulaC12HCl7O2
Average Molecular Weight425.306
Monoisotopic Molecular Weight421.779623225
IUPAC Name1,2,3,4,6,7,8-heptachlorooxanthrene
Traditional Nameheptachlorodibenzo-P-dioxin
CAS Registry NumberNot Available
SMILES
ClC1=CC2=C(OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C3O2)C(Cl)=C1Cl
InChI Identifier
InChI=1S/C12HCl7O2/c13-2-1-3-10(7(17)4(2)14)21-12-9(19)6(16)5(15)8(18)11(12)20-3/h1H
InChI KeyWCLNVRQZUKYVAI-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
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
logP7.5ALOGPS
logP7.23ChemAxon
logS-7.5ALOGPS
pKa (Strongest Basic)-9.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity86.12 m³·mol⁻¹ChemAxon
Polarizability34.94 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]+176.88130932474
DeepCCS[M-H]-174.52430932474
DeepCCS[M-2H]-208.34730932474
DeepCCS[M+Na]+183.57430932474
AllCCS[M+H]+167.732859911
AllCCS[M+H-H2O]+165.032859911
AllCCS[M+NH4]+170.132859911
AllCCS[M+Na]+170.832859911
AllCCS[M-H]-101.832859911
AllCCS[M+Na-2H]-99.732859911
AllCCS[M+HCOO]-97.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,2,3,4,6,7,8-Heptachlorodibenzo-P-dioxinClC1=CC2=C(OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C3O2)C(Cl)=C1Cl3588.3Standard polar33892256
1,2,3,4,6,7,8-Heptachlorodibenzo-P-dioxinClC1=CC2=C(OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C3O2)C(Cl)=C1Cl2984.1Standard non polar33892256
1,2,3,4,6,7,8-Heptachlorodibenzo-P-dioxinClC1=CC2=C(OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C3O2)C(Cl)=C1Cl2988.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,2,3,4,6,7,8-Heptachlorodibenzo-P-dioxin GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-1007900000-47cb2d9f7757256c63222021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2,3,4,6,7,8-Heptachlorodibenzo-P-dioxin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,4,6,7,8-Heptachlorodibenzo-P-dioxin 10V, Positive-QTOFsplash10-00di-0000900000-9adf4739c277eef8fabc2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,4,6,7,8-Heptachlorodibenzo-P-dioxin 20V, Positive-QTOFsplash10-00di-0000900000-9adf4739c277eef8fabc2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,4,6,7,8-Heptachlorodibenzo-P-dioxin 40V, Positive-QTOFsplash10-00di-0000900000-9adf4739c277eef8fabc2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,4,6,7,8-Heptachlorodibenzo-P-dioxin 10V, Negative-QTOFsplash10-00di-0000900000-9234db6ddf97c3b7e4d62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,4,6,7,8-Heptachlorodibenzo-P-dioxin 20V, Negative-QTOFsplash10-00di-0000900000-e1580c7e6800167ad9262016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,4,6,7,8-Heptachlorodibenzo-P-dioxin 40V, Negative-QTOFsplash10-00di-0000900000-0f5b79bfa884e25d260c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,4,6,7,8-Heptachlorodibenzo-P-dioxin 10V, Positive-QTOFsplash10-00di-0000900000-2bc8e973b5ce527e73a12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,4,6,7,8-Heptachlorodibenzo-P-dioxin 20V, Positive-QTOFsplash10-00di-0000900000-2bc8e973b5ce527e73a12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,4,6,7,8-Heptachlorodibenzo-P-dioxin 40V, Positive-QTOFsplash10-00di-0000900000-2bc8e973b5ce527e73a12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,4,6,7,8-Heptachlorodibenzo-P-dioxin 10V, Negative-QTOFsplash10-00di-0000900000-3f79a9b685e56f857f032021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,4,6,7,8-Heptachlorodibenzo-P-dioxin 20V, Negative-QTOFsplash10-00di-0000900000-3f79a9b685e56f857f032021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,4,6,7,8-Heptachlorodibenzo-P-dioxin 40V, Negative-QTOFsplash10-00di-0000900000-3f79a9b685e56f857f032021-10-12Wishart 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 ID34207
KEGG Compound IDC18103
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 ]