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Showing metabocard for Octachlorodibenzo-p-dioxin (HMDB0255883)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 15:50:28 UTC
Update Date2022-11-23 22:29:18 UTC
HMDB IDHMDB0255883
Secondary Accession NumbersNone
Metabolite Identification
Common NameOctachlorodibenzo-p-dioxin
DescriptionOctachlorodibenzo-p-dioxin, also known as OCDD or PCDD 75, 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. Octachlorodibenzo-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 Octachlorodibenzo-p-dioxin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Octachlorodibenzo-p-dioxin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Octachlorodibenzo-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 HMDB0255883 (Octachlorodibenzo-p-dioxin)

  Mrv0541 02241205072D          

 22 24  0  0  0  0            999 V2000
    0.7145   -2.8875    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  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
    2.1434   -0.4125    0.0000 Cl  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  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 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
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  2  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
Download

3D MOL for HMDB0255883 (Octachlorodibenzo-p-dioxin)

HMDB0255883
     RDKit          3D
OCTACHLORODIBENZO-p-DIOXIN
 22 24  0  0  0  0  0  0  0  0999 V2000
   -5.0895   -1.6953    0.3344 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5926   -0.7907    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6123    0.5820    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1611    1.3972    0.1230 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4406    1.3009    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5335    3.0316   -0.0966 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1954    0.6857    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2034   -0.6909    0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3683   -1.4318    0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3130   -3.1873    0.3253 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0073   -1.3380    0.1031 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132   -0.6133    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113   -1.2802    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4360   -3.0413    0.1228 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6031   -0.6292   -0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1336   -1.5045   -0.0930 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5931    0.7510   -0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1229    1.6251   -0.3093 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3985    1.4520   -0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3996    3.2061   -0.3085 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    0.7548   -0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0207    1.4162   -0.0865 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
  9  2  1  0
 21 12  1  0
 22  7  1  0
M  END
Download

3D SDF for HMDB0255883 (Octachlorodibenzo-p-dioxin)

  Mrv0541 02241205072D          

 22 24  0  0  0  0            999 V2000
    0.7145   -2.8875    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  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
    2.1434   -0.4125    0.0000 Cl  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  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 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
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  2  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255883

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=C(Cl)C(Cl)=C2OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C3OC2=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12Cl8O2/c13-1-2(14)6(18)10-9(5(1)17)21-11-7(19)3(15)4(16)8(20)12(11)22-10

> <INCHI_KEY>
FOIBFBMSLDGNHL-UHFFFAOYSA-N

> <FORMULA>
C12Cl8O2

> <MOLECULAR_WEIGHT>
459.751

> <EXACT_MASS>
455.7406509

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
37.01562139829654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octachlorooxanthrene

> <ALOGPS_LOGP>
7.85

> <JCHEM_LOGP>
7.832931776666667

> <ALOGPS_LOGS>
-8.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.585755143053646

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
90.91999999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octachlorodibenzodioxin

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0255883 (Octachlorodibenzo-p-dioxin)

HMDB0255883
     RDKit          3D
OCTACHLORODIBENZO-p-DIOXIN
 22 24  0  0  0  0  0  0  0  0999 V2000
   -5.0895   -1.6953    0.3344 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5926   -0.7907    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6123    0.5820    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1611    1.3972    0.1230 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4406    1.3009    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5335    3.0316   -0.0966 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1954    0.6857    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2034   -0.6909    0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3683   -1.4318    0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3130   -3.1873    0.3253 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0073   -1.3380    0.1031 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132   -0.6133    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113   -1.2802    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4360   -3.0413    0.1228 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6031   -0.6292   -0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1336   -1.5045   -0.0930 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5931    0.7510   -0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1229    1.6251   -0.3093 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3985    1.4520   -0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3996    3.2061   -0.3085 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    0.7548   -0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0207    1.4162   -0.0865 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
  9  2  1  0
 21 12  1  0
 22  7  1  0
M  END
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PDB for HMDB0255883 (Octachlorodibenzo-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  -5.390   0.000  0.00  0.00          Cl+0
HETATM    2  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4 Cl   UNK     0       1.334  -2.310   0.000  0.00  0.00          Cl+0
HETATM    5  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    6 Cl   UNK     0       4.001  -0.770   0.000  0.00  0.00          Cl+0
HETATM    7  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   11 Cl   UNK     0       9.336  -0.770   0.000  0.00  0.00          Cl+0
HETATM   12  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   13 Cl   UNK     0      12.003  -2.310   0.000  0.00  0.00          Cl+0
HETATM   14  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   15 Cl   UNK     0      12.003  -5.390   0.000  0.00  0.00          Cl+0
HETATM   16  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   17 Cl   UNK     0       9.336  -6.930   0.000  0.00  0.00          Cl+0
HETATM   18  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   22 Cl   UNK     0       4.001  -6.930   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3   21                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   20                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16    9   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19    7   21                                                  
CONECT   21   20    2   22                                                  
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END
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3D PDB for HMDB0255883 (Octachlorodibenzo-p-dioxin)

COMPND    HMDB0255883
HETATM    1 CL1  UNL     1      -5.090  -1.695   0.334  1.00  0.00          CL  
HETATM    2  C1  UNL     1      -3.593  -0.791   0.211  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.612   0.582   0.117  1.00  0.00           C  
HETATM    4 CL2  UNL     1      -5.161   1.397   0.123  1.00  0.00          CL  
HETATM    5  C3  UNL     1      -2.441   1.301   0.020  1.00  0.00           C  
HETATM    6 CL3  UNL     1      -2.534   3.032  -0.097  1.00  0.00          CL  
HETATM    7  C4  UNL     1      -1.195   0.686   0.012  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.203  -0.691   0.107  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.368  -1.432   0.206  1.00  0.00           C  
HETATM   10 CL4  UNL     1      -2.313  -3.187   0.325  1.00  0.00          CL  
HETATM   11  O1  UNL     1       0.007  -1.338   0.103  1.00  0.00           O  
HETATM   12  C7  UNL     1       1.213  -0.613   0.004  1.00  0.00           C  
HETATM   13  C8  UNL     1       2.411  -1.280   0.002  1.00  0.00           C  
HETATM   14 CL5  UNL     1       2.436  -3.041   0.123  1.00  0.00          CL  
HETATM   15  C9  UNL     1       3.603  -0.629  -0.092  1.00  0.00           C  
HETATM   16 CL6  UNL     1       5.134  -1.505  -0.093  1.00  0.00          CL  
HETATM   17  C10 UNL     1       3.593   0.751  -0.187  1.00  0.00           C  
HETATM   18 CL7  UNL     1       5.123   1.625  -0.309  1.00  0.00          CL  
HETATM   19  C11 UNL     1       2.399   1.452  -0.187  1.00  0.00           C  
HETATM   20 CL8  UNL     1       2.400   3.206  -0.309  1.00  0.00          CL  
HETATM   21  C12 UNL     1       1.212   0.755  -0.091  1.00  0.00           C  
HETATM   22  O2  UNL     1      -0.021   1.416  -0.087  1.00  0.00           O  
CONECT    1    2
CONECT    2    3    3    9
CONECT    3    4    5
CONECT    5    6    7    7
CONECT    7    8   22
CONECT    8    9    9   11
CONECT    9   10
CONECT   11   12
CONECT   12   13   13   21
CONECT   13   14   15
CONECT   15   16   17   17
CONECT   17   18   19
CONECT   19   20   21   21
CONECT   21   22
END
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SMILES for HMDB0255883 (Octachlorodibenzo-p-dioxin)

ClC1=C(Cl)C(Cl)=C2OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C3OC2=C1Cl
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INCHI for HMDB0255883 (Octachlorodibenzo-p-dioxin)

InChI=1S/C12Cl8O2/c13-1-2(14)6(18)10-9(5(1)17)21-11-7(19)3(15)4(16)8(20)12(11)22-10
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View in JSmolView Stereo Labels
Synonyms
ValueSource
OCDDKegg
PCDD 75Kegg
octachlorodibenzo-4-Dioxin, 13C-labeled CPDMeSH
octachlorodibenzo-4-DioxinMeSH
Chemical FormulaC12Cl8O2
Average Molecular Weight459.751
Monoisotopic Molecular Weight455.7406509
IUPAC Nameoctachlorooxanthrene
Traditional Nameoctachlorodibenzodioxin
CAS Registry NumberNot Available
SMILES
ClC1=C(Cl)C(Cl)=C2OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C3OC2=C1Cl
InChI Identifier
InChI=1S/C12Cl8O2/c13-1-2(14)6(18)10-9(5(1)17)21-11-7(19)3(15)4(16)8(20)12(11)22-10
InChI KeyFOIBFBMSLDGNHL-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 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
Predicted Chromatographic Properties
Spectra
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 ID17598
KEGG Compound IDC18180
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkOctachlorodibenzodioxin
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 ]