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Showing metabocard for Chlordene (HMDB0250092)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:03:55 UTC
Update Date2021-09-26 23:01:19 UTC
HMDB IDHMDB0250092
Secondary Accession NumbersNone
Metabolite Identification
Common NameChlordene
Description1,7,8,9,10,10-hexachlorotricyclo[5.2.1.0²,⁶]deca-3,8-diene 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. Based on a literature review very few articles have been published on 1,7,8,9,10,10-hexachlorotricyclo[5.2.1.0²,⁶]deca-3,8-diene. This compound has been identified in human blood as reported by (PMID: 31557052 ). Chlordene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Chlordene 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 HMDB0250092 (Chlordene)

  Mrv1572004251604372D          

 16 18  0  0  0  0            999 V2000
    3.1889    0.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7108    1.3447    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
    1.9549    1.2101    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
    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
   -0.2530    1.5529    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2705   -0.1382    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1991    2.3924    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1650   -1.0082    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5640    0.9664    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5981    0.1758    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  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  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  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  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0250092 (Chlordene)

HMDB0250092
     RDKit          3D
Chlordene
 22 24  0  0  0  0  0  0  0  0999 V2000
   -2.8483   -1.3816    2.1873 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8233   -0.4995    1.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6597    0.8230    1.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4538    1.9217    2.2307 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6499    1.1725    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6502    2.8033   -0.4340 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6346    0.5686    0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8304    0.8807   -0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2318   -0.4136   -0.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476   -1.4001   -0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4140   -0.9437    0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948   -1.0412   -0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5410   -2.5255   -0.7149 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1475    0.1695   -0.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8997    0.4351   -1.2849 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2492    0.1234   -2.4588 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7809    0.7985    1.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477    1.2090    0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7028    1.6896   -1.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0575   -0.5252   -1.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5749   -2.4231   -0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5952   -1.4413    1.3549 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
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 12  2  1  0
 14  5  1  0
 11  7  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
M  END
Download

3D SDF for HMDB0250092 (Chlordene)

  Mrv1572004251604372D          

 16 18  0  0  0  0            999 V2000
    3.1889    0.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7108    1.3447    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
    1.9549    1.2101    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
    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
   -0.2530    1.5529    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2705   -0.1382    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1991    2.3924    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1650   -1.0082    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5640    0.9664    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5981    0.1758    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  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  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  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  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250092

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=C(Cl)C2(Cl)C3C=CCC3C1(Cl)C2(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C10H6Cl6/c11-6-7(12)9(14)5-3-1-2-4(5)8(6,13)10(9,15)16/h1-2,4-5H,3H2

> <INCHI_KEY>
XCJXQCUJXDUNDN-UHFFFAOYSA-N

> <FORMULA>
C10H6Cl6

> <MOLECULAR_WEIGHT>
338.86

> <EXACT_MASS>
335.8600664

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
27.611462474394717

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,7,8,9,10,10-hexachlorotricyclo[5.2.1.0²,⁶]deca-3,8-diene

> <ALOGPS_LOGP>
5.97

> <JCHEM_LOGP>
4.618954428666666

> <ALOGPS_LOGS>
-6.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
72.4618

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlordene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0250092 (Chlordene)

HMDB0250092
     RDKit          3D
Chlordene
 22 24  0  0  0  0  0  0  0  0999 V2000
   -2.8483   -1.3816    2.1873 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8233   -0.4995    1.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6597    0.8230    1.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4538    1.9217    2.2307 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6499    1.1725    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6502    2.8033   -0.4340 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6346    0.5686    0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8304    0.8807   -0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2318   -0.4136   -0.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476   -1.4001   -0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4140   -0.9437    0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948   -1.0412   -0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5410   -2.5255   -0.7149 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1475    0.1695   -0.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8997    0.4351   -1.2849 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2492    0.1234   -2.4588 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7809    0.7985    1.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477    1.2090    0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7028    1.6896   -1.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0575   -0.5252   -1.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5749   -2.4231   -0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5952   -1.4413    1.3549 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
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 12  2  1  0
 14  5  1  0
 11  7  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
M  END
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PDB for HMDB0250092 (Chlordene)

HEADER    PROTEIN                                 25-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-16         0                                  
HETATM    1  C   UNK     0       5.953   1.255   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.060   2.510   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.035   0.019   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.649   2.259   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.785   0.451   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.924   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      -0.472   2.899   0.000  0.00  0.00          Cl+0
HETATM   12 Cl   UNK     0      -0.505  -0.258   0.000  0.00  0.00          Cl+0
HETATM   13 Cl   UNK     0       2.238   4.466   0.000  0.00  0.00          Cl+0
HETATM   14 Cl   UNK     0       2.175  -1.882   0.000  0.00  0.00          Cl+0
HETATM   15 Cl   UNK     0       2.920   1.804   0.000  0.00  0.00          Cl+0
HETATM   16 Cl   UNK     0       2.983   0.328   0.000  0.00  0.00          Cl+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    5    8                                                  
CONECT    5    3    4    9                                                  
CONECT    6    7    8   11                                                  
CONECT    7    6    9   12                                                  
CONECT    8    4    6   10   13                                             
CONECT    9    5    7   10   14                                             
CONECT   10    8    9   15   16                                             
CONECT   11    6                                                            
CONECT   12    7                                                            
CONECT   13    8                                                            
CONECT   14    9                                                            
CONECT   15   10                                                            
CONECT   16   10                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   36    0
END
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3D PDB for HMDB0250092 (Chlordene)

COMPND    HMDB0250092
HETATM    1 CL1  UNL     1      -2.848  -1.382   2.187  1.00  0.00          CL  
HETATM    2  C1  UNL     1      -1.823  -0.499   1.076  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.660   0.823   1.133  1.00  0.00           C  
HETATM    4 CL2  UNL     1      -2.454   1.922   2.231  1.00  0.00          CL  
HETATM    5  C3  UNL     1      -0.650   1.173   0.056  1.00  0.00           C  
HETATM    6 CL3  UNL     1      -0.650   2.803  -0.434  1.00  0.00          CL  
HETATM    7  C4  UNL     1       0.635   0.569   0.495  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.830   0.881  -0.342  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.232  -0.414  -0.950  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.448  -1.400  -0.551  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.414  -0.944   0.371  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.995  -1.041  -0.072  1.00  0.00           C  
HETATM   13 CL4  UNL     1      -1.541  -2.525  -0.715  1.00  0.00          CL  
HETATM   14  C10 UNL     1      -1.147   0.169  -0.996  1.00  0.00           C  
HETATM   15 CL5  UNL     1      -2.900   0.435  -1.285  1.00  0.00          CL  
HETATM   16 CL6  UNL     1      -0.249   0.123  -2.459  1.00  0.00          CL  
HETATM   17  H1  UNL     1       0.781   0.799   1.582  1.00  0.00           H  
HETATM   18  H2  UNL     1       2.648   1.209   0.364  1.00  0.00           H  
HETATM   19  H3  UNL     1       1.703   1.690  -1.056  1.00  0.00           H  
HETATM   20  H4  UNL     1       3.058  -0.525  -1.629  1.00  0.00           H  
HETATM   21  H5  UNL     1       1.575  -2.423  -0.882  1.00  0.00           H  
HETATM   22  H6  UNL     1       0.595  -1.441   1.355  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3   12
CONECT    3    4    5
CONECT    5    6    7   14
CONECT    7    8   11   17
CONECT    8    9   18   19
CONECT    9   10   10   20
CONECT   10   11   21
CONECT   11   12   22
CONECT   12   13   14
CONECT   14   15   16
END
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SMILES for HMDB0250092 (Chlordene)

ClC1=C(Cl)C2(Cl)C3C=CCC3C1(Cl)C2(Cl)Cl
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INCHI for HMDB0250092 (Chlordene)

InChI=1S/C10H6Cl6/c11-6-7(12)9(14)5-3-1-2-4(5)8(6,13)10(9,15)16/h1-2,4-5H,3H2
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H6Cl6
Average Molecular Weight338.86
Monoisotopic Molecular Weight335.8600664
IUPAC Name1,7,8,9,10,10-hexachlorotricyclo[5.2.1.0²,⁶]deca-3,8-diene
Traditional Namechlordene
CAS Registry NumberNot Available
SMILES
ClC1=C(Cl)C2(Cl)C3C=CCC3C1(Cl)C2(Cl)Cl
InChI Identifier
InChI=1S/C10H6Cl6/c11-6-7(12)9(14)5-3-1-2-4(5)8(6,13)10(9,15)16/h1-2,4-5H,3H2
InChI KeyXCJXQCUJXDUNDN-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 DescriptorsNot Available
Ontology
Not AvailableNot 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
logP5.97ALOGPS
logP4.62ChemAxon
logS-6.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity72.46 m³·mol⁻¹ChemAxon
Polarizability27.61 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
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 ID18393
KEGG Compound IDNot Available
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 ]