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Showing metabocard for beta-Chlordane (HMDB0249113)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 03:36:10 UTC
Update Date2021-09-26 22:59:45 UTC
HMDB IDHMDB0249113
Secondary Accession NumbersNone
Metabolite Identification
Common Namebeta-Chlordane
DescriptionChlordane, also known as chlorindan, belongs to the class of organic compounds known as vinyl chlorides. These are vinyl halides in which a chlorine atom is bonded to an sp2-hybridised carbon atom. Chlordane is formally rated as a possible carcinogen (by IARC 2B) and is also a potentially toxic compound. Based on a literature review a significant number of articles have been published on Chlordane. This compound has been identified in human blood as reported by (PMID: 31557052 ). Beta-chlordane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically beta-Chlordane 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 HMDB0249113 (beta-Chlordane)

  Mrv1652307282022262D          

 18 20  0  0  0  0            999 V2000
    2.7108    1.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9549    1.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1889    0.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0277    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6973    0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4947    1.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4864    0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    1.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1967   -0.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988    0.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0474    0.6670    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9776   -0.8094    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2448    1.5484    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2619   -0.1340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2051    2.3818    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1662   -0.9968    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5671    0.9839    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5842    0.1903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  3  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0249113 (beta-Chlordane)

HMDB0249113
     RDKit          3D
beta-Chlordane
 24 26  0  0  0  0  0  0  0  0999 V2000
    1.2572   -2.2079   -2.0838 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2896   -0.9475   -0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6199    0.3170   -1.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3749    1.0474   -2.5160 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    1.0732    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8846    2.6405    0.2686 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2332    0.9152    0.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2051    1.1764   -0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6456    1.0013   -2.2738 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2869    0.1384   -0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3518   -0.1023   -1.7143 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5174   -1.1055    0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4174   -0.5505    0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9544   -1.1169    0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3095   -2.6462    1.2414 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7905    0.0478    1.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2992    0.4324    2.7787 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5014   -0.1936    0.9244 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4225    1.5260    1.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6676    2.1958   -0.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8690    0.4595    0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696   -1.6844   -0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1533   -1.7800    0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5553   -0.6359    1.9476 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
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 14  2  1  0
 16  5  1  0
 13  7  1  0
  7 19  1  0
  8 20  1  0
 10 21  1  0
 12 22  1  0
 12 23  1  0
 13 24  1  0
M  END
Download

3D SDF for HMDB0249113 (beta-Chlordane)

  Mrv1652307282022262D          

 18 20  0  0  0  0            999 V2000
    2.7108    1.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9549    1.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1889    0.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0277    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6973    0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4947    1.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4864    0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    1.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1967   -0.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988    0.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0474    0.6670    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9776   -0.8094    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2448    1.5484    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2619   -0.1340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2051    2.3818    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1662   -0.9968    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5671    0.9839    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5842    0.1903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  3  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249113

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1CC2C(C1Cl)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2

> <INCHI_KEY>
BIWJNBZANLAXMG-UHFFFAOYSA-N

> <FORMULA>
C10H6Cl8

> <MOLECULAR_WEIGHT>
409.779

> <EXACT_MASS>
405.797771848

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
32.61806376433073

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.0^{2,6}]dec-8-ene

> <ALOGPS_LOGP>
6.02

> <JCHEM_LOGP>
5.269994390333333

> <ALOGPS_LOGS>
-6.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
80.37939999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.89e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.0^{2,6}]dec-8-ene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0249113 (beta-Chlordane)

HMDB0249113
     RDKit          3D
beta-Chlordane
 24 26  0  0  0  0  0  0  0  0999 V2000
    1.2572   -2.2079   -2.0838 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2896   -0.9475   -0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6199    0.3170   -1.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3749    1.0474   -2.5160 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    1.0732    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8846    2.6405    0.2686 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2332    0.9152    0.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2051    1.1764   -0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6456    1.0013   -2.2738 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2869    0.1384   -0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3518   -0.1023   -1.7143 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5174   -1.1055    0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4174   -0.5505    0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9544   -1.1169    0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3095   -2.6462    1.2414 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7905    0.0478    1.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2992    0.4324    2.7787 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5014   -0.1936    0.9244 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4225    1.5260    1.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6676    2.1958   -0.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8690    0.4595    0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696   -1.6844   -0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1533   -1.7800    0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5553   -0.6359    1.9476 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
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 14  2  1  0
 16  5  1  0
 13  7  1  0
  7 19  1  0
  8 20  1  0
 10 21  1  0
 12 22  1  0
 12 23  1  0
 13 24  1  0
M  END
Download

PDB for HMDB0249113 (beta-Chlordane)

HEADER    PROTEIN                                 28-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-JUL-20         0                                  
HETATM    1  C   UNK     0       5.060   2.510   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.649   2.259   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.953   1.255   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.785   0.451   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.035   0.018   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.923   2.076   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.908   0.536   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.265   2.832   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.234  -0.247   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.864   1.296   0.000  0.00  0.00           C+0
HETATM   11 Cl   UNK     0       7.555   1.245   0.000  0.00  0.00          Cl+0
HETATM   12 Cl   UNK     0       5.558  -1.511   0.000  0.00  0.00          Cl+0
HETATM   13 Cl   UNK     0      -0.457   2.890   0.000  0.00  0.00          Cl+0
HETATM   14 Cl   UNK     0      -0.489  -0.250   0.000  0.00  0.00          Cl+0
HETATM   15 Cl   UNK     0       2.250   4.446   0.000  0.00  0.00          Cl+0
HETATM   16 Cl   UNK     0       2.177  -1.861   0.000  0.00  0.00          Cl+0
HETATM   17 Cl   UNK     0       2.925   1.837   0.000  0.00  0.00          Cl+0
HETATM   18 Cl   UNK     0       2.957   0.355   0.000  0.00  0.00          Cl+0
CONECT    1    2    3                                                       
CONECT    2    1    4    8                                                  
CONECT    3    1    5   11                                                  
CONECT    4    2    5    9                                                  
CONECT    5    3    4   12                                                  
CONECT    6    7    8   13                                                  
CONECT    7    6    9   14                                                  
CONECT    8    2    6   10   15                                             
CONECT    9    4    7   10   16                                             
CONECT   10    8    9   17   18                                             
CONECT   11    3                                                            
CONECT   12    5                                                            
CONECT   13    6                                                            
CONECT   14    7                                                            
CONECT   15    8                                                            
CONECT   16    9                                                            
CONECT   17   10                                                            
CONECT   18   10                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   40    0
END
Download

3D PDB for HMDB0249113 (beta-Chlordane)

COMPND    HMDB0250287
HETATM    1 CL1  UNL     1      -2.832   2.823  -0.404  1.00  0.00          CL  
HETATM    2  C1  UNL     1      -1.938   1.393   0.069  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.786   0.831   1.266  1.00  0.00           C  
HETATM    4 CL2  UNL     1      -2.450   1.473   2.751  1.00  0.00          CL  
HETATM    5  C3  UNL     1      -0.967  -0.410   1.104  1.00  0.00           C  
HETATM    6 CL3  UNL     1      -1.149  -1.592   2.322  1.00  0.00          CL  
HETATM    7  C4  UNL     1       0.432   0.074   0.828  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.472  -0.965   0.735  1.00  0.00           C  
HETATM    9 CL4  UNL     1       2.559  -0.866   2.166  1.00  0.00          CL  
HETATM   10  C6  UNL     1       2.234  -0.633  -0.514  1.00  0.00           C  
HETATM   11 CL5  UNL     1       3.640   0.418  -0.139  1.00  0.00          CL  
HETATM   12  C7  UNL     1       1.266   0.084  -1.431  1.00  0.00           C  
HETATM   13  C8  UNL     1       0.277   0.714  -0.543  1.00  0.00           C  
HETATM   14  C9  UNL     1      -1.157   0.538  -0.911  1.00  0.00           C  
HETATM   15 CL6  UNL     1      -1.597   0.720  -2.548  1.00  0.00          CL  
HETATM   16  C10 UNL     1      -1.514  -0.817  -0.279  1.00  0.00           C  
HETATM   17 CL7  UNL     1      -0.763  -2.176  -0.990  1.00  0.00          CL  
HETATM   18 CL8  UNL     1      -3.269  -0.934  -0.123  1.00  0.00          CL  
HETATM   19  H1  UNL     1       0.696   0.828   1.579  1.00  0.00           H  
HETATM   20  H2  UNL     1       1.120  -2.010   0.714  1.00  0.00           H  
HETATM   21  H3  UNL     1       2.607  -1.570  -0.998  1.00  0.00           H  
HETATM   22  H4  UNL     1       0.875  -0.629  -2.176  1.00  0.00           H  
HETATM   23  H5  UNL     1       1.781   0.881  -2.023  1.00  0.00           H  
HETATM   24  H6  UNL     1       0.462   1.825  -0.457  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3   14
CONECT    3    4    5
CONECT    5    6    7   16
CONECT    7    8   13   19
CONECT    8    9   10   20
CONECT   10   11   12   21
CONECT   12   13   22   23
CONECT   13   14   24
CONECT   14   15   16
CONECT   16   17   18
END
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SMILES for HMDB0249113 (beta-Chlordane)

ClC1CC2C(C1Cl)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
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INCHI for HMDB0249113 (beta-Chlordane)

InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2
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Synonyms
ValueSource
1,2,4,5,6,7,10,10-Octachloro-4,7,8,9-tetrahydro-4,7-methyleneindaneChEBI
1,2,4,5,6,7,8,8-Octachloro-2,3,3a,4,7,7a-hexahydro-4,7-methanoindanChEBI
1,2,4,5,6,7,8,8-Octachloro-2,3,3a,4,7,7a-hexahydro-4,7-methanoindeneChEBI
1,3,4,7,8,9,10,10-Octachlorotricyclo[5.2.1.0(2,6)]dec-8-eneChEBI
ChlorindanChEBI
ChlordanMeSH
gamma-ChlordaneMeSH
gamma ChlordaneMeSH
Chemical FormulaC10H6Cl8
Average Molecular Weight409.779
Monoisotopic Molecular Weight405.797771848
IUPAC Name1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.0^{2,6}]dec-8-ene
Traditional Name1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.0^{2,6}]dec-8-ene
CAS Registry NumberNot Available
SMILES
ClC1CC2C(C1Cl)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
InChI Identifier
InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2
InChI KeyBIWJNBZANLAXMG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as vinyl chlorides. These are vinyl halides in which a chlorine atom is bonded to an sp2-hybridised carbon atom.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassVinyl halides
Sub ClassVinyl chlorides
Direct ParentVinyl chlorides
Alternative Parents
Substituents
  • Chloroalkene
  • Haloalkene
  • Vinyl chloride
  • Hydrocarbon derivative
  • Organochloride
  • Alkyl halide
  • Alkyl chloride
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
Process
Naturally occurring process
Role
Indirect biological roleBiological role
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
logP6.02ALOGPS
logP5.27ChemAxon
logS-6.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity80.38 m³·mol⁻¹ChemAxon
Polarizability32.62 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
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 ID5772
KEGG Compound IDC14176
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkChlordane
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID34623
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1792391
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 ]