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Showing metabocard for 1-Chlorodibenzo-p-dioxin (HMDB0243849)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:04:25 UTC
Update Date2021-09-26 22:51:10 UTC
HMDB IDHMDB0243849
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-Chlorodibenzo-p-dioxin
Description1-Chlorodibenzo-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 1-Chlorodibenzo-p-dioxin. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-chlorodibenzo-p-dioxin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Chlorodibenzo-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 HMDB0243849 (1-Chlorodibenzo-p-dioxin)

  Mrv0541 02241204402D          

 15 17  0  0  0  0            999 V2000
    2.1434   -3.7125    0.0000 Cl  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
    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
    5.0013   -2.8875    0.0000 C   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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  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
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 15  1  0  0  0  0
  6 15  2  0  0  0  0
M  END
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3D MOL for HMDB0243849 (1-Chlorodibenzo-p-dioxin)

HMDB0243849
     RDKit          3D
1-Chlorodibenzo-p-dioxin
 22 24  0  0  0  0  0  0  0  0999 V2000
   -2.5017    2.8300   -1.1522 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4185    1.2324   -0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5992    0.5910   -0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5892   -0.6587    0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3771   -1.2905    0.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1818   -0.6326    0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2058    0.6337   -0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0242    1.2715   -0.5602 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1935    0.6185   -0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838    1.2529   -0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5728    0.6024   -0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108   -0.6728    0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280   -1.3107    0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2371   -0.6479    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0230   -1.2839    0.5270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5400    1.0786   -0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4983   -1.1850    0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3910   -2.2844    1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3796    2.2506   -1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5212    1.0881   -0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5573   -1.1605    0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197   -2.3226    0.8999 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
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  7  2  1  0
 14  9  1  0
 15  6  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
 10 19  1  0
 11 20  1  0
 12 21  1  0
 13 22  1  0
M  END
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3D SDF for HMDB0243849 (1-Chlorodibenzo-p-dioxin)

  Mrv0541 02241204402D          

 15 17  0  0  0  0            999 V2000
    2.1434   -3.7125    0.0000 Cl  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
    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
    5.0013   -2.8875    0.0000 C   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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  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
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 15  1  0  0  0  0
  6 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243849

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=CC=CC2=C1OC1=CC=CC=C1O2

> <INCHI_IDENTIFIER>
InChI=1S/C12H7ClO2/c13-8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7H

> <INCHI_KEY>
VGGGRWRBGXENKI-UHFFFAOYSA-N

> <FORMULA>
C12H7ClO2

> <MOLECULAR_WEIGHT>
218.636

> <EXACT_MASS>
218.013457175

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
21.370313451293747

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-chlorooxanthrene

> <ALOGPS_LOGP>
4.96

> <JCHEM_LOGP>
3.6046190423333333

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.131384887956258

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
57.286400000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-chlorodibenzo-P-dioxin

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0243849 (1-Chlorodibenzo-p-dioxin)

HMDB0243849
     RDKit          3D
1-Chlorodibenzo-p-dioxin
 22 24  0  0  0  0  0  0  0  0999 V2000
   -2.5017    2.8300   -1.1522 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4185    1.2324   -0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5992    0.5910   -0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5892   -0.6587    0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3771   -1.2905    0.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1818   -0.6326    0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2058    0.6337   -0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0242    1.2715   -0.5602 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1935    0.6185   -0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838    1.2529   -0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5728    0.6024   -0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108   -0.6728    0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280   -1.3107    0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2371   -0.6479    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0230   -1.2839    0.5270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5400    1.0786   -0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4983   -1.1850    0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3910   -2.2844    1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3796    2.2506   -1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5212    1.0881   -0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5573   -1.1605    0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197   -2.3226    0.8999 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
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  7  2  1  0
 14  9  1  0
 15  6  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
 10 19  1  0
 11 20  1  0
 12 21  1  0
 13 22  1  0
M  END
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PDB for HMDB0243849 (1-Chlorodibenzo-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       4.001  -6.930   0.000  0.00  0.00          Cl+0
HETATM    2  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+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
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14    2    6                                                  
MASTER        0    0    0    0    0    0    0    0   15    0   34    0
END
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3D PDB for HMDB0243849 (1-Chlorodibenzo-p-dioxin)

COMPND    HMDB0243849
HETATM    1 CL1  UNL     1      -2.502   2.830  -1.152  1.00  0.00          CL  
HETATM    2  C1  UNL     1      -2.419   1.232  -0.474  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.599   0.591  -0.167  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.589  -0.659   0.366  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.377  -1.291   0.600  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.182  -0.633   0.285  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.206   0.634  -0.254  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.024   1.272  -0.560  1.00  0.00           O  
HETATM    9  C7  UNL     1       1.194   0.619  -0.317  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.384   1.253  -0.622  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.573   0.602  -0.380  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.611  -0.673   0.163  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.428  -1.311   0.469  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.237  -0.648   0.221  1.00  0.00           C  
HETATM   15  O2  UNL     1       0.023  -1.284   0.527  1.00  0.00           O  
HETATM   16  H1  UNL     1      -4.540   1.079  -0.347  1.00  0.00           H  
HETATM   17  H2  UNL     1      -4.498  -1.185   0.616  1.00  0.00           H  
HETATM   18  H3  UNL     1      -2.391  -2.284   1.023  1.00  0.00           H  
HETATM   19  H4  UNL     1       2.380   2.251  -1.047  1.00  0.00           H  
HETATM   20  H5  UNL     1       4.521   1.088  -0.614  1.00  0.00           H  
HETATM   21  H6  UNL     1       4.557  -1.161   0.343  1.00  0.00           H  
HETATM   22  H7  UNL     1       2.420  -2.323   0.900  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3    7
CONECT    3    4   16
CONECT    4    5    5   17
CONECT    5    6   18
CONECT    6    7    7   15
CONECT    7    8
CONECT    8    9
CONECT    9   10   10   14
CONECT   10   11   19
CONECT   11   12   12   20
CONECT   12   13   21
CONECT   13   14   14   22
CONECT   14   15
END
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SMILES for HMDB0243849 (1-Chlorodibenzo-p-dioxin)

ClC1=CC=CC2=C1OC1=CC=CC=C1O2
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INCHI for HMDB0243849 (1-Chlorodibenzo-p-dioxin)

InChI=1S/C12H7ClO2/c13-8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7H
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC12H7ClO2
Average Molecular Weight218.636
Monoisotopic Molecular Weight218.013457175
IUPAC Name1-chlorooxanthrene
Traditional Name1-chlorodibenzo-P-dioxin
CAS Registry NumberNot Available
SMILES
ClC1=CC=CC2=C1OC1=CC=CC=C1O2
InChI Identifier
InChI=1S/C12H7ClO2/c13-8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7H
InChI KeyVGGGRWRBGXENKI-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 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 ID34148
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound37207
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 ]