Hmdb loader

Showing metabocard for 1,2,3,7,8-Pentachlorodibenzo-P-dioxin (HMDB0244136)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:19:22 UTC
Update Date2021-09-26 22:51:40 UTC
HMDB IDHMDB0244136
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,2,3,7,8-Pentachlorodibenzo-P-dioxin
Description1,2,3,7,8-Pentachlorodibenzo-p-dioxin, also known as 1,2,3,7,8-pecdd or PCDD 54, 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-Pentachlorodibenzo-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 1,2,3,7,8-Pentachlorodibenzo-p-dioxin. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,2,3,7,8-pentachlorodibenzo-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-Pentachlorodibenzo-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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0244136 (1,2,3,7,8-Pentachlorodibenzo-P-dioxin)


  Mrv0541 02241204412D          

 19 21  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
    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  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
Download

3D MOL for HMDB0244136 (1,2,3,7,8-Pentachlorodibenzo-P-dioxin)

HMDB0244136
     RDKit          3D
1,2,3,7,8-Pentachlorodibenzo-P-dioxin
 22 24  0  0  0  0  0  0  0  0999 V2000
    5.0901   -1.0588   -1.4926 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5820   -0.5545   -0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500   -0.8530   -1.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1703   -0.4490   -0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    0.2705    0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4629    0.5537    1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    0.1728    0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1965    0.5441    1.1272 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0545    0.7041    1.1512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1932    0.4066    0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2216   -0.3134   -0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4696   -0.6081   -1.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6443   -0.1950   -0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2068   -0.5710   -1.1716 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5894    0.5243    0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0292    1.0783    1.5273 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3649    0.8281    1.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2559    1.7422    2.7384 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0745   -0.7468   -1.2219 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3208   -1.4258   -2.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4772    1.1258    1.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5116   -1.1751   -2.0330 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
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 11 19  1  0
  7  2  1  0
 17 10  1  0
 19  4  1  0
  3 20  1  0
  6 21  1  0
 12 22  1  0
M  END
Download

3D SDF for HMDB0244136 (1,2,3,7,8-Pentachlorodibenzo-P-dioxin)


  Mrv0541 02241204412D          

 19 21  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
    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  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244136

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl5O2/c13-4-1-7-8(2-5(4)14)19-12-9(18-7)3-6(15)10(16)11(12)17/h1-3H

> <INCHI_KEY>
FSPZPQQWDODWAU-UHFFFAOYSA-N

> <FORMULA>
C12H3Cl5O2

> <MOLECULAR_WEIGHT>
356.416

> <EXACT_MASS>
353.857567875

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
30.794744059713498

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,7,8-pentachlorooxanthrene

> <ALOGPS_LOGP>
7.06

> <JCHEM_LOGP>
6.020797747666666

> <ALOGPS_LOGS>
-6.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.200059284337618

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
76.5056

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.39e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,7,8-pentachlorooxanthrene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0244136 (1,2,3,7,8-Pentachlorodibenzo-P-dioxin)

HMDB0244136
     RDKit          3D
1,2,3,7,8-Pentachlorodibenzo-P-dioxin
 22 24  0  0  0  0  0  0  0  0999 V2000
    5.0901   -1.0588   -1.4926 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5820   -0.5545   -0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500   -0.8530   -1.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1703   -0.4490   -0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    0.2705    0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4629    0.5537    1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    0.1728    0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1965    0.5441    1.1272 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0545    0.7041    1.1512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1932    0.4066    0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2216   -0.3134   -0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4696   -0.6081   -1.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6443   -0.1950   -0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2068   -0.5710   -1.1716 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5894    0.5243    0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0292    1.0783    1.5273 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3649    0.8281    1.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2559    1.7422    2.7384 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0745   -0.7468   -1.2219 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3208   -1.4258   -2.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4772    1.1258    1.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5116   -1.1751   -2.0330 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
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 11 19  1  0
  7  2  1  0
 17 10  1  0
 19  4  1  0
  3 20  1  0
  6 21  1  0
 12 22  1  0
M  END
Download

PDB for HMDB0244136 (1,2,3,7,8-Pentachlorodibenzo-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  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   19 Cl   UNK     0       1.334  -5.390   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3   18                                                  
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                                                       
CONECT   18   17    2   19                                                  
CONECT   19   18                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END
Download

3D PDB for HMDB0244136 (1,2,3,7,8-Pentachlorodibenzo-P-dioxin)

COMPND    HMDB0244136
HETATM    1 CL1  UNL     1       5.090  -1.059  -1.493  1.00  0.00          CL  
HETATM    2  C1  UNL     1       3.582  -0.555  -0.739  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.350  -0.853  -1.283  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.170  -0.449  -0.679  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.216   0.270   0.497  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.463   0.554   1.017  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.640   0.173   0.450  1.00  0.00           C  
HETATM    8 CL2  UNL     1       5.197   0.544   1.127  1.00  0.00          CL  
HETATM    9  O1  UNL     1       0.054   0.704   1.151  1.00  0.00           O  
HETATM   10  C7  UNL     1      -1.193   0.407   0.608  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.222  -0.313  -0.568  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.470  -0.608  -1.106  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.644  -0.195  -0.486  1.00  0.00           C  
HETATM   14 CL3  UNL     1      -5.207  -0.571  -1.172  1.00  0.00          CL  
HETATM   15  C11 UNL     1      -3.589   0.524   0.690  1.00  0.00           C  
HETATM   16 CL4  UNL     1      -5.029   1.078   1.527  1.00  0.00          CL  
HETATM   17  C12 UNL     1      -2.365   0.828   1.242  1.00  0.00           C  
HETATM   18 CL5  UNL     1      -2.256   1.742   2.738  1.00  0.00          CL  
HETATM   19  O2  UNL     1      -0.075  -0.747  -1.222  1.00  0.00           O  
HETATM   20  H1  UNL     1       2.321  -1.426  -2.219  1.00  0.00           H  
HETATM   21  H2  UNL     1       2.477   1.126   1.951  1.00  0.00           H  
HETATM   22  H3  UNL     1      -2.512  -1.175  -2.033  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3    7
CONECT    3    4   20
CONECT    4    5    5   19
CONECT    5    6    9
CONECT    6    7    7   21
CONECT    7    8
CONECT    9   10
CONECT   10   11   11   17
CONECT   11   12   19
CONECT   12   13   13   22
CONECT   13   14   15
CONECT   15   16   17   17
CONECT   17   18
END
Download

SMILES for HMDB0244136 (1,2,3,7,8-Pentachlorodibenzo-P-dioxin)

ClC1=CC2=C(OC3=C(Cl)C(Cl)=C(Cl)C=C3O2)C=C1Cl
Download

INCHI for HMDB0244136 (1,2,3,7,8-Pentachlorodibenzo-P-dioxin)

InChI=1S/C12H3Cl5O2/c13-4-1-7-8(2-5(4)14)19-12-9(18-7)3-6(15)10(16)11(12)17/h1-3H
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
1,2,3,7,8-PeCDDKegg
PCDD 54Kegg
PeCDDMeSH
Chemical FormulaC12H3Cl5O2
Average Molecular Weight356.416
Monoisotopic Molecular Weight353.857567875
IUPAC Name1,2,3,7,8-pentachlorooxanthrene
Traditional Name1,2,3,7,8-pentachlorooxanthrene
CAS Registry NumberNot Available
SMILES
ClC1=CC2=C(OC3=C(Cl)C(Cl)=C(Cl)C=C3O2)C=C1Cl
InChI Identifier
InChI=1S/C12H3Cl5O2/c13-4-1-7-8(2-5(4)14)19-12-9(18-7)3-6(15)10(16)11(12)17/h1-3H
InChI KeyFSPZPQQWDODWAU-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
PropertyValueSource
logP7.06ALOGPS
logP6.02ChemAxon
logS-6.4ALOGPS
pKa (Strongest Basic)-9.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity76.51 m³·mol⁻¹ChemAxon
Polarizability30.79 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]+168.52830932474
DeepCCS[M-H]-166.1730932474
DeepCCS[M-2H]-199.32930932474
DeepCCS[M+Na]+174.62230932474
AllCCS[M+H]+162.032859911
AllCCS[M+H-H2O]+158.932859911
AllCCS[M+NH4]+164.932859911
AllCCS[M+Na]+165.832859911
AllCCS[M-H]-131.232859911
AllCCS[M+Na-2H]-129.632859911
AllCCS[M+HCOO]-128.032859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.8.41 minutes32390414
Predicted by Siyang on May 30, 202225.2391 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20220.88 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3114.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid972.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid375.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid731.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid536.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1006.2 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid1381.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)866.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid2024.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid872.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2337.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid875.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid698.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate1311.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA673.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water340.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,2,3,7,8-Pentachlorodibenzo-P-dioxinClC1=CC2=C(OC3=C(Cl)C(Cl)=C(Cl)C=C3O2)C=C1Cl3301.1Standard polar33892256
1,2,3,7,8-Pentachlorodibenzo-P-dioxinClC1=CC2=C(OC3=C(Cl)C(Cl)=C(Cl)C=C3O2)C=C1Cl2599.5Standard non polar33892256
1,2,3,7,8-Pentachlorodibenzo-P-dioxinClC1=CC2=C(OC3=C(Cl)C(Cl)=C(Cl)C=C3O2)C=C1Cl2590.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,2,3,7,8-Pentachlorodibenzo-P-dioxin GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-3079000000-b5a30ae4fe361e5b341b2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2,3,7,8-Pentachlorodibenzo-P-dioxin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0a4i-0139000000-9561997a66bec5a473c72014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,7,8-Pentachlorodibenzo-P-dioxin 10V, Positive-QTOFsplash10-0udi-0009000000-a979278bc1bad0d1a2bc2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,7,8-Pentachlorodibenzo-P-dioxin 20V, Positive-QTOFsplash10-0udi-0009000000-a979278bc1bad0d1a2bc2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,7,8-Pentachlorodibenzo-P-dioxin 40V, Positive-QTOFsplash10-0udi-0009000000-96b5ac506bd6457dfe772016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,7,8-Pentachlorodibenzo-P-dioxin 10V, Negative-QTOFsplash10-0udi-0009000000-484bbfdb53eeac513fb22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,7,8-Pentachlorodibenzo-P-dioxin 20V, Negative-QTOFsplash10-0udi-0009000000-1fe3613b59fce89942772016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,7,8-Pentachlorodibenzo-P-dioxin 40V, Negative-QTOFsplash10-0uec-6098000000-990c8a26f11d5f321cfc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,7,8-Pentachlorodibenzo-P-dioxin 10V, Positive-QTOFsplash10-0udi-0009000000-01da1ec8e5faea7e4ef92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,7,8-Pentachlorodibenzo-P-dioxin 20V, Positive-QTOFsplash10-0udi-0009000000-01da1ec8e5faea7e4ef92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,7,8-Pentachlorodibenzo-P-dioxin 40V, Positive-QTOFsplash10-0udi-0009000000-01da1ec8e5faea7e4ef92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,7,8-Pentachlorodibenzo-P-dioxin 10V, Negative-QTOFsplash10-0udi-0009000000-fa928a3b09ed103fb3d02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,7,8-Pentachlorodibenzo-P-dioxin 20V, Negative-QTOFsplash10-0udi-0009000000-fa928a3b09ed103fb3d02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,3,7,8-Pentachlorodibenzo-P-dioxin 40V, Negative-QTOFsplash10-0f6x-0097000000-ec89fe3c358f5c2ae8562021-10-12Wishart 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 ID35228
KEGG Compound IDC18099
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 ]