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Showing metabocard for 1,2,7,8-Tetrachlorodibenzo-P-dioxin (HMDB0244148)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:20:00 UTC
Update Date2021-09-26 22:51:42 UTC
HMDB IDHMDB0244148
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,2,7,8-Tetrachlorodibenzo-P-dioxin
Description2,3,6,7-Tetrachlorodibenzo-p-dioxin 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. Based on a literature review very few articles have been published on 2,3,6,7-Tetrachlorodibenzo-p-dioxin. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,2,7,8-tetrachlorodibenzo-p-dioxin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,2,7,8-Tetrachlorodibenzo-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 HMDB0244148 (1,2,7,8-Tetrachlorodibenzo-P-dioxin)


  Mrv0541 02241204412D          

 18 20  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
    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
    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  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
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
Download

3D MOL for HMDB0244148 (1,2,7,8-Tetrachlorodibenzo-P-dioxin)

HMDB0244148
     RDKit          3D
1,2,7,8-Tetrachlorodibenzo-P-dioxin
 22 24  0  0  0  0  0  0  0  0999 V2000
    5.2836    1.0093   -0.1298 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6547    0.3622   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5331    1.1656   -0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2479    0.6519   -0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1073   -0.7039    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2174   -1.5278    0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5003   -0.9904    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8882   -2.0695    0.3618 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1481   -1.3057    0.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2754   -0.4974    0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1647    0.8571   -0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3027    1.6216   -0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5698    1.0769   -0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6945   -0.2781   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2690   -1.0372    0.0859 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5380   -1.0436    0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7571   -2.7752    0.3930 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1133    1.4402   -0.2550 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6573    2.2086   -0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1343   -2.5850    0.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1876    2.7004   -0.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4305    1.7202   -0.3492 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  2  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 11 18  1  0
  7  2  1  0
 16 10  1  0
 18  4  1  0
  3 19  1  0
  6 20  1  0
 12 21  1  0
 13 22  1  0
M  END
Download

3D SDF for HMDB0244148 (1,2,7,8-Tetrachlorodibenzo-P-dioxin)


  Mrv0541 02241204412D          

 18 20  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
    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
    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  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
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244148

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=CC=C2OC3=C(OC2=C1Cl)C=C(Cl)C(Cl)=C3

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl4O2/c13-5-1-2-8-12(11(5)16)18-10-4-7(15)6(14)3-9(10)17-8/h1-4H

> <INCHI_KEY>
YDZCLBKUTXYYKS-UHFFFAOYSA-N

> <FORMULA>
C12H4Cl4O2

> <MOLECULAR_WEIGHT>
321.971

> <EXACT_MASS>
319.8965402

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.441015279090365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2,7,8-tetrachlorooxanthrene

> <ALOGPS_LOGP>
6.59

> <JCHEM_LOGP>
5.416753071333333

> <ALOGPS_LOGS>
-5.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.180853865344828

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
71.7008

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.23e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,7,8-tetrachlorooxanthrene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0244148 (1,2,7,8-Tetrachlorodibenzo-P-dioxin)

HMDB0244148
     RDKit          3D
1,2,7,8-Tetrachlorodibenzo-P-dioxin
 22 24  0  0  0  0  0  0  0  0999 V2000
    5.2836    1.0093   -0.1298 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6547    0.3622   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5331    1.1656   -0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2479    0.6519   -0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1073   -0.7039    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2174   -1.5278    0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5003   -0.9904    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8882   -2.0695    0.3618 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1481   -1.3057    0.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2754   -0.4974    0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1647    0.8571   -0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3027    1.6216   -0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5698    1.0769   -0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6945   -0.2781   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2690   -1.0372    0.0859 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5380   -1.0436    0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7571   -2.7752    0.3930 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1133    1.4402   -0.2550 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6573    2.2086   -0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1343   -2.5850    0.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1876    2.7004   -0.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4305    1.7202   -0.3492 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  2  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 11 18  1  0
  7  2  1  0
 16 10  1  0
 18  4  1  0
  3 19  1  0
  6 20  1  0
 12 21  1  0
 13 22  1  0
M  END
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PDB for HMDB0244148 (1,2,7,8-Tetrachlorodibenzo-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  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   10 Cl   UNK     0      12.003  -5.390   0.000  0.00  0.00          Cl+0
HETATM   11  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   12 Cl   UNK     0       9.336  -6.930   0.000  0.00  0.00          Cl+0
HETATM   13  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   18 Cl   UNK     0       1.334  -5.390   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   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    6   14                                                  
CONECT   14   13   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 HMDB0244148 (1,2,7,8-Tetrachlorodibenzo-P-dioxin)

COMPND    HMDB0244148
HETATM    1 CL1  UNL     1       5.284   1.009  -0.130  1.00  0.00          CL  
HETATM    2  C1  UNL     1       3.655   0.362  -0.043  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.533   1.166  -0.185  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.248   0.652  -0.116  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.107  -0.704   0.101  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.217  -1.528   0.246  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.500  -0.990   0.173  1.00  0.00           C  
HETATM    8 CL2  UNL     1       4.888  -2.069   0.362  1.00  0.00          CL  
HETATM    9  O1  UNL     1      -0.148  -1.306   0.184  1.00  0.00           O  
HETATM   10  C7  UNL     1      -1.275  -0.497   0.042  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.165   0.857  -0.175  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.303   1.622  -0.310  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.570   1.077  -0.236  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.694  -0.278  -0.019  1.00  0.00           C  
HETATM   15 CL3  UNL     1      -5.269  -1.037   0.086  1.00  0.00          CL  
HETATM   16  C12 UNL     1      -2.538  -1.044   0.116  1.00  0.00           C  
HETATM   17 CL4  UNL     1      -2.757  -2.775   0.393  1.00  0.00          CL  
HETATM   18  O2  UNL     1       0.113   1.440  -0.255  1.00  0.00           O  
HETATM   19  H1  UNL     1       2.657   2.209  -0.351  1.00  0.00           H  
HETATM   20  H2  UNL     1       2.134  -2.585   0.415  1.00  0.00           H  
HETATM   21  H3  UNL     1      -2.188   2.700  -0.483  1.00  0.00           H  
HETATM   22  H4  UNL     1      -4.431   1.720  -0.349  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3    7
CONECT    3    4   19
CONECT    4    5    5   18
CONECT    5    6    9
CONECT    6    7    7   20
CONECT    7    8
CONECT    9   10
CONECT   10   11   11   16
CONECT   11   12   18
CONECT   12   13   13   21
CONECT   13   14   22
CONECT   14   15   16   16
CONECT   16   17
END
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SMILES for HMDB0244148 (1,2,7,8-Tetrachlorodibenzo-P-dioxin)

ClC1=CC=C2OC3=C(OC2=C1Cl)C=C(Cl)C(Cl)=C3
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INCHI for HMDB0244148 (1,2,7,8-Tetrachlorodibenzo-P-dioxin)

InChI=1S/C12H4Cl4O2/c13-5-1-2-8-12(11(5)16)18-10-4-7(15)6(14)3-9(10)17-8/h1-4H
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Synonyms
ValueSource
1278-tetrachloro-dibenzo[14]DioxineChEMBL
(14(C))1,2,7,8-tetrachlorodibenzo-P-DioxinMeSH
TCDD CPDMeSH
Chemical FormulaC12H4Cl4O2
Average Molecular Weight321.971
Monoisotopic Molecular Weight319.8965402
IUPAC Name1,2,7,8-tetrachlorooxanthrene
Traditional Name1,2,7,8-tetrachlorooxanthrene
CAS Registry NumberNot Available
SMILES
ClC1=CC=C2OC3=C(OC2=C1Cl)C=C(Cl)C(Cl)=C3
InChI Identifier
InChI=1S/C12H4Cl4O2/c13-5-1-2-8-12(11(5)16)18-10-4-7(15)6(14)3-9(10)17-8/h1-4H
InChI KeyYDZCLBKUTXYYKS-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 DescriptorsNot Available
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
logP6.59ALOGPS
logP5.42ChemAxon
logS-5.9ALOGPS
pKa (Strongest Basic)-9.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity71.7 m³·mol⁻¹ChemAxon
Polarizability28.44 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+161.49130932474
DeepCCS[M-H]-159.13330932474
DeepCCS[M-2H]-192.01930932474
DeepCCS[M+Na]+167.58430932474
AllCCS[M+H]+157.432859911
AllCCS[M+H-H2O]+154.232859911
AllCCS[M+NH4]+160.332859911
AllCCS[M+Na]+161.232859911
AllCCS[M-H]-129.832859911
AllCCS[M+Na-2H]-128.332859911
AllCCS[M+HCOO]-126.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,2,7,8-Tetrachlorodibenzo-P-dioxinClC1=CC=C2OC3=C(OC2=C1Cl)C=C(Cl)C(Cl)=C33098.9Standard polar33892256
1,2,7,8-Tetrachlorodibenzo-P-dioxinClC1=CC=C2OC3=C(OC2=C1Cl)C=C(Cl)C(Cl)=C32404.4Standard non polar33892256
1,2,7,8-Tetrachlorodibenzo-P-dioxinClC1=CC=C2OC3=C(OC2=C1Cl)C=C(Cl)C(Cl)=C32391.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,2,7,8-Tetrachlorodibenzo-P-dioxin GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-2079000000-06620c4909e530da94822021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2,7,8-Tetrachlorodibenzo-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 - 1,2,7,8-Tetrachlorodibenzo-P-dioxin 10V, Positive-QTOFsplash10-00di-0009000000-ca2169eaa86e43bf27c82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,7,8-Tetrachlorodibenzo-P-dioxin 20V, Positive-QTOFsplash10-00di-0009000000-ca2169eaa86e43bf27c82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,7,8-Tetrachlorodibenzo-P-dioxin 40V, Positive-QTOFsplash10-00di-0009000000-bdbe87f576f4336871022016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,7,8-Tetrachlorodibenzo-P-dioxin 10V, Negative-QTOFsplash10-014i-0009000000-1693689303ee94e875202016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,7,8-Tetrachlorodibenzo-P-dioxin 20V, Negative-QTOFsplash10-014i-0009000000-0cb37cc9e783d924bdde2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,7,8-Tetrachlorodibenzo-P-dioxin 40V, Negative-QTOFsplash10-067i-7197000000-b02b5192c60e20ee9fba2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,7,8-Tetrachlorodibenzo-P-dioxin 10V, Positive-QTOFsplash10-00di-0009000000-4dbeba209253cb5483a32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,7,8-Tetrachlorodibenzo-P-dioxin 20V, Positive-QTOFsplash10-00di-0009000000-4dbeba209253cb5483a32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,7,8-Tetrachlorodibenzo-P-dioxin 40V, Positive-QTOFsplash10-00di-0009000000-4dbeba209253cb5483a32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,7,8-Tetrachlorodibenzo-P-dioxin 10V, Negative-QTOFsplash10-014i-0009000000-1baa921818929ae5c9ab2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,7,8-Tetrachlorodibenzo-P-dioxin 20V, Negative-QTOFsplash10-014i-0009000000-1baa921818929ae5c9ab2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,7,8-Tetrachlorodibenzo-P-dioxin 40V, Negative-QTOFsplash10-066r-0069000000-89778a4a2310e9c5469b2021-10-12Wishart 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 ID33888
KEGG Compound IDNot Available
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 ]