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Showing metabocard for gamma-Chlordan (HMDB0252611)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 10:32:18 UTC
Update Date2021-09-26 23:05:18 UTC
HMDB IDHMDB0252611
Secondary Accession NumbersNone
Metabolite Identification
Common Namegamma-Chlordan
Descriptiongamma-Chlordan, also known as chlordane, 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 gamma-Chlordan. This compound has been identified in human blood as reported by (PMID: 31557052 ). Gamma-chlordan is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically gamma-Chlordan 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 HMDB0252611 (gamma-Chlordan)


  Mrv1652309112112322D          

 18 20  0  0  0  0            999 V2000
    2.5749   -0.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6799    0.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6866    1.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858    1.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0652    0.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8164    1.0714    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    0.0905    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0880    1.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702    1.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635    0.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0745   -0.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2875    0.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8898   -0.2506    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    0.9968    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8271   -1.0451    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4011   -0.1873    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3859    1.4560    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8808    2.2913    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
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
 10 16  1  0  0  0  0
  9 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
Download

3D MOL for HMDB0252611 (gamma-Chlordan)

HMDB0252612
     RDKit          3D
gamma-Chlordane
 24 26  0  0  0  0  0  0  0  0999 V2000
   -1.4762    2.0724   -2.0768 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2691    0.7009   -1.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0159   -0.5418   -1.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8690   -1.2012   -3.0258 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8613   -1.3661   -0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339   -3.0512   -0.3510 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3782   -0.8919    0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5877   -0.8109   -0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0060    0.6184   -0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9902    1.1011   -2.1002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7051    0.8298    0.1771 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0608    1.4326    0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0395    0.5194    1.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3456    0.7266    0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2668    1.9954    1.1605 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9288   -0.6839    0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5365   -0.8458    0.0279 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8021   -1.1696    2.3842 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4703   -1.5142    1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4111   -1.3745    0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4834   -1.3217   -1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6546    1.8765    1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6320    2.2876   -0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0139    0.6121    2.1323 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  1  0
  9 11  1  0
  9 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
  8 21  1  0
 12 22  1  0
 12 23  1  0
 13 24  1  0
M  END
Download

3D SDF for HMDB0252611 (gamma-Chlordan)


  Mrv1652309112112322D          

 18 20  0  0  0  0            999 V2000
    2.5749   -0.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6799    0.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6866    1.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858    1.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0652    0.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8164    1.0714    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    0.0905    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0880    1.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702    1.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635    0.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0745   -0.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2875    0.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8898   -0.2506    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    0.9968    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8271   -1.0451    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4011   -0.1873    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3859    1.4560    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8808    2.2913    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
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
 10 16  1  0  0  0  0
  9 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252611

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=C(Cl)C2(Cl)C3CC(Cl)(Cl)CC3C1(Cl)C2(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C10H6Cl8/c11-5-6(12)9(16)4-2-7(13,14)1-3(4)8(5,15)10(9,17)18/h3-4H,1-2H2

> <INCHI_KEY>
JBZJEPYXXVKOKF-UHFFFAOYSA-N

> <FORMULA>
C10H6Cl8

> <MOLECULAR_WEIGHT>
409.76

> <EXACT_MASS>
405.7977718

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
32.703807302895214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
6.14

> <JCHEM_LOGP>
5.334586645333333

> <ALOGPS_LOGS>
-6.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
81.77799999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.04e-05 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0252611 (gamma-Chlordan)

HMDB0252612
     RDKit          3D
gamma-Chlordane
 24 26  0  0  0  0  0  0  0  0999 V2000
   -1.4762    2.0724   -2.0768 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2691    0.7009   -1.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0159   -0.5418   -1.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8690   -1.2012   -3.0258 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8613   -1.3661   -0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339   -3.0512   -0.3510 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3782   -0.8919    0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5877   -0.8109   -0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0060    0.6184   -0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9902    1.1011   -2.1002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7051    0.8298    0.1771 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0608    1.4326    0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0395    0.5194    1.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3456    0.7266    0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2668    1.9954    1.1605 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9288   -0.6839    0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5365   -0.8458    0.0279 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8021   -1.1696    2.3842 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4703   -1.5142    1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4111   -1.3745    0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4834   -1.3217   -1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6546    1.8765    1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6320    2.2876   -0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0139    0.6121    2.1323 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  1  0
  9 11  1  0
  9 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
  8 21  1  0
 12 22  1  0
 12 23  1  0
 13 24  1  0
M  END
Download

PDB for HMDB0252611 (gamma-Chlordan)

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       4.806  -0.107   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.136   0.439   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.148   1.979   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.827   2.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.722   1.131   0.000  0.00  0.00           C+0
HETATM    6 Cl   UNK     0       7.124   2.000   0.000  0.00  0.00          Cl+0
HETATM    7 Cl   UNK     0       7.051   0.169   0.000  0.00  0.00          Cl+0
HETATM    8  C   UNK     0       2.031   2.702   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.691   1.942   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.678   0.402   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.006  -0.378   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.403   1.158   0.000  0.00  0.00           C+0
HETATM   13 Cl   UNK     0       3.528  -0.468   0.000  0.00  0.00          Cl+0
HETATM   14 Cl   UNK     0       4.088   1.861   0.000  0.00  0.00          Cl+0
HETATM   15 Cl   UNK     0       1.544  -1.951   0.000  0.00  0.00          Cl+0
HETATM   16 Cl   UNK     0      -0.749  -0.350   0.000  0.00  0.00          Cl+0
HETATM   17 Cl   UNK     0      -0.720   2.718   0.000  0.00  0.00          Cl+0
HETATM   18 Cl   UNK     0       1.644   4.277   0.000  0.00  0.00          Cl+0
CONECT    1    2    5                                                       
CONECT    2    1    3   11                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    1    6    7                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    3    9   12   18                                             
CONECT    9    8   10   17                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10    2   12   15                                             
CONECT   12   11    8   13   14                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   11                                                            
CONECT   16   10                                                            
CONECT   17    9                                                            
CONECT   18    8                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   40    0
END
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3D PDB for HMDB0252611 (gamma-Chlordan)

COMPND    HMDB0252612
HETATM    1 CL1  UNL     1      -1.476   2.072  -2.077  1.00  0.00          CL  
HETATM    2  C1  UNL     1      -1.269   0.701  -1.015  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.016  -0.542  -1.412  1.00  0.00           C  
HETATM    4 CL2  UNL     1      -0.869  -1.201  -3.026  1.00  0.00          CL  
HETATM    5  C3  UNL     1      -0.861  -1.366  -0.174  1.00  0.00           C  
HETATM    6 CL3  UNL     1      -1.034  -3.051  -0.351  1.00  0.00          CL  
HETATM    7  C4  UNL     1       0.378  -0.892   0.583  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.588  -0.811  -0.267  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.006   0.618  -0.373  1.00  0.00           C  
HETATM   10 CL4  UNL     1       1.990   1.101  -2.100  1.00  0.00          CL  
HETATM   11 CL5  UNL     1       3.705   0.830   0.177  1.00  0.00          CL  
HETATM   12  C7  UNL     1       1.061   1.433   0.448  1.00  0.00           C  
HETATM   13  C8  UNL     1       0.040   0.519   1.045  1.00  0.00           C  
HETATM   14  C9  UNL     1      -1.346   0.727   0.470  1.00  0.00           C  
HETATM   15 CL6  UNL     1      -2.267   1.995   1.161  1.00  0.00          CL  
HETATM   16  C10 UNL     1      -1.929  -0.684   0.704  1.00  0.00           C  
HETATM   17 CL7  UNL     1      -3.536  -0.846   0.028  1.00  0.00          CL  
HETATM   18 CL8  UNL     1      -1.802  -1.170   2.384  1.00  0.00          CL  
HETATM   19  H1  UNL     1       0.470  -1.514   1.486  1.00  0.00           H  
HETATM   20  H2  UNL     1       2.411  -1.374   0.252  1.00  0.00           H  
HETATM   21  H3  UNL     1       1.483  -1.322  -1.257  1.00  0.00           H  
HETATM   22  H4  UNL     1       1.655   1.876   1.293  1.00  0.00           H  
HETATM   23  H5  UNL     1       0.632   2.288  -0.111  1.00  0.00           H  
HETATM   24  H6  UNL     1      -0.014   0.612   2.132  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   20   21
CONECT    9   10   11   12
CONECT   12   13   22   23
CONECT   13   14   24
CONECT   14   15   16
CONECT   16   17   18
END
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SMILES for HMDB0252611 (gamma-Chlordan)

ClC1=C(Cl)C2(Cl)C3CC(Cl)(Cl)CC3C1(Cl)C2(Cl)Cl
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INCHI for HMDB0252611 (gamma-Chlordan)

InChI=1S/C10H6Cl8/c11-5-6(12)9(16)4-2-7(13,14)1-3(4)8(5,15)10(9,17)18/h3-4H,1-2H2
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Synonyms
ValueSource
g-ChlordanGenerator
Γ-chlordanGenerator
ChlordanMeSH
ChlordaneMeSH
gamma ChlordaneMeSH
gamma-ChlordaneMeSH
Chemical FormulaC10H6Cl8
Average Molecular Weight409.76
Monoisotopic Molecular Weight405.7977718
IUPAC Name1,4,4,7,8,9,10,10-octachlorotricyclo[5.2.1.0^{2,6}]dec-8-ene
Traditional Name1,4,4,7,8,9,10,10-octachlorotricyclo[5.2.1.0^{2,6}]dec-8-ene
CAS Registry NumberNot Available
SMILES
ClC1=C(Cl)C2(Cl)C3CC(Cl)(Cl)CC3C1(Cl)C2(Cl)Cl
InChI Identifier
InChI=1S/C10H6Cl8/c11-5-6(12)9(16)4-2-7(13,14)1-3(4)8(5,15)10(9,17)18/h3-4H,1-2H2
InChI KeyJBZJEPYXXVKOKF-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
Physiological effectNot Available
Disposition
Biological location
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
logP6.14ALOGPS
logP5.33ChemAxon
logS-6.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity81.78 m³·mol⁻¹ChemAxon
Polarizability32.7 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+171.23930932474
DeepCCS[M-H]-168.88230932474
DeepCCS[M-2H]-201.85730932474
DeepCCS[M+Na]+177.33330932474
AllCCS[M+H]+163.432859911
AllCCS[M+H-H2O]+161.032859911
AllCCS[M+NH4]+165.632859911
AllCCS[M+Na]+166.232859911
AllCCS[M-H]-159.532859911
AllCCS[M+Na-2H]-159.432859911
AllCCS[M+HCOO]-159.532859911

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - gamma-Chlordan GC-MS (Non-derivatized) - 70eV, Positivesplash10-0019-4849000000-84ec3416b95c3e1463be2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - gamma-Chlordan GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - gamma-Chlordan GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - gamma-Chlordan 10V, Positive-QTOFsplash10-0a4i-0000900000-fec6314a59e20dc9ec832021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - gamma-Chlordan 20V, Positive-QTOFsplash10-0a4i-0000900000-fec6314a59e20dc9ec832021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - gamma-Chlordan 40V, Positive-QTOFsplash10-0a4i-0001900000-495628bdefe2abf7d81c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - gamma-Chlordan 10V, Negative-QTOFsplash10-0udi-0000900000-59f02e9eabb99ef7ea2a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - gamma-Chlordan 20V, Negative-QTOFsplash10-0udi-0000900000-59f02e9eabb99ef7ea2a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - gamma-Chlordan 40V, Negative-QTOFsplash10-0udi-4000900000-37b1d3ac93e15df721fc2021-10-12Wishart 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 ID20427
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21732
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 ]