Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:25:57 UTC

Update Date

2021-09-26 23:11:36 UTC

HMDB ID

HMDB0256131

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2,3,5,6,8,8,10,10-Octachlorobornane

Description

142534-71-2, also known as 2-OCBN, belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Based on a literature review very few articles have been published on 142534-71-2. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,3,5,6,8,8,10,10-octachlorobornane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,3,5,6,8,8,10,10-Octachlorobornane 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0256131
     RDKit          3D
2,3,5,6,8,8,10,10-Octachlorobornane
 28 29  0  0  0  0  0  0  0  0999 V2000
    1.2892    0.1987    1.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7423   -0.2447    0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9515   -0.7220   -0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2201    0.5493   -0.6344 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9048   -1.7905   -1.8302 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.3567    0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1167   -1.4199   -0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9066   -2.8569   -1.8039 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9060   -0.1115   -1.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1794   -0.0631   -3.0364 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2000    0.7062   -0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824    2.0382   -0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2440    2.9664   -1.4630 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2002    1.9811   -2.3283 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3117    0.7286    0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3822    2.1435    1.6964 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2478   -0.5923    1.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8662   -0.6361    3.0608 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7650    0.9959    2.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3312    0.6331    1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5139   -0.7051    2.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5191   -1.3963    0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0915   -2.2600    0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2306   -1.4789   -0.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8893    0.4668   -1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6091    2.6598   -0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3170    0.7410    0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2209   -1.1748    1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 11 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 11  2  1  0
 17  6  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  6 23  1  0
  7 24  1  0
  9 25  1  0
 12 26  1  0
 15 27  1  0
 17 28  1  0
M  END


  Mrv1652309112118262D          

 18 19  0  0  0  0            999 V2000
   -0.0552   -0.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9598    0.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1570    0.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5594    0.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4561   -0.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1751   -0.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8850   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8759    0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456    1.0882    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6917   -0.5346    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2414   -1.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8484   -2.2115    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8355   -2.3827    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1228   -1.0978    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1728    1.3020    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1052    0.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569    1.6091    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7951    0.7868    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  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
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  5 14  1  0  0  0  0
  4 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256131

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C(Cl)Cl)C2C(Cl)C(Cl)C1(C(Cl)Cl)C(Cl)C2Cl

> <INCHI_IDENTIFIER>
InChI=1S/C10H10Cl8/c1-9(7(15)16)2-3(11)5(13)10(9,8(17)18)6(14)4(2)12/h2-8H,1H3

> <INCHI_KEY>
FCZHUROLVAKWCN-UHFFFAOYSA-N

> <FORMULA>
C10H10Cl8

> <MOLECULAR_WEIGHT>
413.79

> <EXACT_MASS>
409.8290719

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
33.638814072337645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,5,6-tetrachloro-1,7-bis(dichloromethyl)-7-methylbicyclo[2.2.1]heptane

> <ALOGPS_LOGP>
5.65

> <JCHEM_LOGP>
5.631759409000001

> <ALOGPS_LOGS>
-6.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
81.34059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octachlorobornane (parlar 26)

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0256131
     RDKit          3D
2,3,5,6,8,8,10,10-Octachlorobornane
 28 29  0  0  0  0  0  0  0  0999 V2000
    1.2892    0.1987    1.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7423   -0.2447    0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9515   -0.7220   -0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2201    0.5493   -0.6344 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9048   -1.7905   -1.8302 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.3567    0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1167   -1.4199   -0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9066   -2.8569   -1.8039 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9060   -0.1115   -1.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1794   -0.0631   -3.0364 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2000    0.7062   -0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824    2.0382   -0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2440    2.9664   -1.4630 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2002    1.9811   -2.3283 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3117    0.7286    0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3822    2.1435    1.6964 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2478   -0.5923    1.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8662   -0.6361    3.0608 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7650    0.9959    2.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3312    0.6331    1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5139   -0.7051    2.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5191   -1.3963    0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0915   -2.2600    0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2306   -1.4789   -0.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8893    0.4668   -1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6091    2.6598   -0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3170    0.7410    0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2209   -1.1748    1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 11 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 11  2  1  0
 17  6  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  6 23  1  0
  7 24  1  0
  9 25  1  0
 12 26  1  0
 15 27  1  0
 17 28  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -0.103  -0.162   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.792   0.263   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.160   1.807   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.044   1.081   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.851  -0.518   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.194  -1.273   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.519  -0.488   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.502   1.052   0.000  0.00  0.00           C+0
HETATM    9 Cl   UNK     0       4.752   2.031   0.000  0.00  0.00          Cl+0
HETATM   10 Cl   UNK     0       5.024  -0.998   0.000  0.00  0.00          Cl+0
HETATM   11  C   UNK     0       2.317  -2.993   0.000  0.00  0.00           C+0
HETATM   12 Cl   UNK     0       3.450  -4.128   0.000  0.00  0.00          Cl+0
HETATM   13 Cl   UNK     0       1.560  -4.448   0.000  0.00  0.00          Cl+0
HETATM   14 Cl   UNK     0       0.229  -2.049   0.000  0.00  0.00          Cl+0
HETATM   15 Cl   UNK     0      -0.323   2.430   0.000  0.00  0.00          Cl+0
HETATM   16  C   UNK     0       0.196   1.420   0.000  0.00  0.00           C+0
HETATM   17 Cl   UNK     0       0.853   3.004   0.000  0.00  0.00          Cl+0
HETATM   18 Cl   UNK     0      -1.484   1.469   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    6   16                                             
CONECT    3    2    4    8                                                  
CONECT    4    3    5   15                                                  
CONECT    5    4    6   14                                                  
CONECT    6    5    2    7   11                                             
CONECT    7    6    8   10                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8                                                            
CONECT   10    7                                                            
CONECT   11    6   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    5                                                            
CONECT   15    4                                                            
CONECT   16    2   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0256131
HETATM    1  C1  UNL     1       1.289   0.199   1.581  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.742  -0.245   0.197  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.951  -0.722  -0.473  1.00  0.00           C  
HETATM    4 CL1  UNL     1       3.220   0.549  -0.634  1.00  0.00          CL  
HETATM    5 CL2  UNL     1       1.905  -1.791  -1.830  1.00  0.00          CL  
HETATM    6  C4  UNL     1      -0.302  -1.357   0.446  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.117  -1.420  -0.820  1.00  0.00           C  
HETATM    8 CL3  UNL     1      -0.907  -2.857  -1.804  1.00  0.00          CL  
HETATM    9  C6  UNL     1      -0.906  -0.111  -1.483  1.00  0.00           C  
HETATM   10 CL4  UNL     1      -0.179  -0.063  -3.036  1.00  0.00          CL  
HETATM   11  C7  UNL     1      -0.200   0.706  -0.374  1.00  0.00           C  
HETATM   12  C8  UNL     1       0.182   2.038  -0.835  1.00  0.00           C  
HETATM   13 CL5  UNL     1      -1.244   2.966  -1.463  1.00  0.00          CL  
HETATM   14 CL6  UNL     1       1.200   1.981  -2.328  1.00  0.00          CL  
HETATM   15  C9  UNL     1      -1.312   0.729   0.700  1.00  0.00           C  
HETATM   16 CL7  UNL     1      -1.382   2.144   1.696  1.00  0.00          CL  
HETATM   17  C10 UNL     1      -1.248  -0.592   1.390  1.00  0.00           C  
HETATM   18 CL8  UNL     1      -0.866  -0.636   3.061  1.00  0.00          CL  
HETATM   19  H1  UNL     1       0.765   0.996   2.046  1.00  0.00           H  
HETATM   20  H2  UNL     1       2.331   0.633   1.422  1.00  0.00           H  
HETATM   21  H3  UNL     1       1.514  -0.705   2.201  1.00  0.00           H  
HETATM   22  H4  UNL     1       2.519  -1.396   0.277  1.00  0.00           H  
HETATM   23  H5  UNL     1       0.092  -2.260   0.833  1.00  0.00           H  
HETATM   24  H6  UNL     1      -2.231  -1.479  -0.578  1.00  0.00           H  
HETATM   25  H7  UNL     1      -1.889   0.467  -1.586  1.00  0.00           H  
HETATM   26  H8  UNL     1       0.609   2.660  -0.058  1.00  0.00           H  
HETATM   27  H9  UNL     1      -2.317   0.741   0.161  1.00  0.00           H  
HETATM   28  H10 UNL     1      -2.221  -1.175   1.292  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    6   11
CONECT    3    4    5   22
CONECT    6    7   17   23
CONECT    7    8    9   24
CONECT    9   10   11   25
CONECT   11   12   15
CONECT   12   13   14   26
CONECT   15   16   17   27
CONECT   17   18   28
END

HMDB0256131
     RDKit          3D
2,3,5,6,8,8,10,10-Octachlorobornane
 28 29  0  0  0  0  0  0  0  0999 V2000
    1.2892    0.1987    1.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7423   -0.2447    0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9515   -0.7220   -0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2201    0.5493   -0.6344 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9048   -1.7905   -1.8302 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.3567    0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1167   -1.4199   -0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9066   -2.8569   -1.8039 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9060   -0.1115   -1.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1794   -0.0631   -3.0364 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2000    0.7062   -0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824    2.0382   -0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2440    2.9664   -1.4630 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2002    1.9811   -2.3283 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3117    0.7286    0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3822    2.1435    1.6964 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2478   -0.5923    1.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8662   -0.6361    3.0608 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7650    0.9959    2.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3312    0.6331    1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5139   -0.7051    2.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5191   -1.3963    0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0915   -2.2600    0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2306   -1.4789   -0.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8893    0.4668   -1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6091    2.6598   -0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3170    0.7410    0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2209   -1.1748    1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 11 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 11  2  1  0
 17  6  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  6 23  1  0
  7 24  1  0
  9 25  1  0
 12 26  1  0
 15 27  1  0
 17 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,3,5,6,8,8,10,10-Octachlorobornane	MeSH
2-OCBN	MeSH
2-exo,3-endo,5-exo,6-endo,8,8,10,10-Octachlorobornane	MeSH

Chemical Formula

C₁₀H₁₀Cl₈

Average Molecular Weight

413.79

Monoisotopic Molecular Weight

409.8290719

IUPAC Name

2,3,5,6-tetrachloro-1,7-bis(dichloromethyl)-7-methylbicyclo[2.2.1]heptane

Traditional Name

octachlorobornane (parlar 26)

CAS Registry Number

Not Available

SMILES

CC1(C(Cl)Cl)C2C(Cl)C(Cl)C1(C(Cl)Cl)C(Cl)C2Cl

InChI Identifier

InChI=1S/C10H10Cl8/c1-9(7(15)16)2-3(11)5(13)10(9,8(17)18)6(14)4(2)12/h2-8H,1H3

InChI Key

FCZHUROLVAKWCN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Bicyclic monoterpenoids

Alternative Parents

Substituents

Bicyclic monoterpenoid
Bornane monoterpenoid
Hydrocarbon derivative
Organochloride
Organohalogen compound
Alkyl halide
Alkyl chloride
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.65	ALOGPS
logP	5.63	ChemAxon
logS	-6.5	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	81.34 m³·mol⁻¹	ChemAxon
Polarizability	33.64 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	172.249	30932474
DeepCCS	[M-H]-	169.891	30932474
DeepCCS	[M-2H]-	202.777	30932474
DeepCCS	[M+Na]+	178.342	30932474
AllCCS	[M+H]+	164.5	32859911
AllCCS	[M+H-H2O]+	162.2	32859911
AllCCS	[M+NH4]+	166.6	32859911
AllCCS	[M+Na]+	167.2	32859911
AllCCS	[M-H]-	158.1	32859911
AllCCS	[M+Na-2H]-	158.2	32859911
AllCCS	[M+HCOO]-	158.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,3,5,6,8,8,10,10-Octachlorobornane	CC1(C(Cl)Cl)C2C(Cl)C(Cl)C1(C(Cl)Cl)C(Cl)C2Cl	2863.3	Standard polar	33892256
2,3,5,6,8,8,10,10-Octachlorobornane	CC1(C(Cl)Cl)C2C(Cl)C(Cl)C1(C(Cl)Cl)C(Cl)C2Cl	2079.7	Standard non polar	33892256
2,3,5,6,8,8,10,10-Octachlorobornane	CC1(C(Cl)Cl)C2C(Cl)C(Cl)C1(C(Cl)Cl)C(Cl)C2Cl	2338.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3,5,6,8,8,10,10-Octachlorobornane GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-6049000000-c036029d9e778752d91e	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3,5,6,8,8,10,10-Octachlorobornane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10440410

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23275020

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for 2,3,5,6,8,8,10,10-Octachlorobornane (HMDB0256131)

MOL for HMDB0256131 (2,3,5,6,8,8,10,10-Octachlorobornane)

3D MOL for HMDB0256131 (2,3,5,6,8,8,10,10-Octachlorobornane)

3D SDF for HMDB0256131 (2,3,5,6,8,8,10,10-Octachlorobornane)

3D-SDF for HMDB0256131 (2,3,5,6,8,8,10,10-Octachlorobornane)

PDB for HMDB0256131 (2,3,5,6,8,8,10,10-Octachlorobornane)

3D PDB for HMDB0256131 (2,3,5,6,8,8,10,10-Octachlorobornane)

SMILES for HMDB0256131 (2,3,5,6,8,8,10,10-Octachlorobornane)

INCHI for HMDB0256131 (2,3,5,6,8,8,10,10-Octachlorobornane)

Structure for HMDB0256131 (2,3,5,6,8,8,10,10-Octachlorobornane)

3D Structure for HMDB0256131 (2,3,5,6,8,8,10,10-Octachlorobornane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra