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Showing metabocard for Heptachlor (HMDB0253094)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 11:16:49 UTC
Update Date2021-09-26 23:06:06 UTC
HMDB IDHMDB0253094
Secondary Accession NumbersNone
Metabolite Identification
Common NameHeptachlor
DescriptionHeptachlor, also known as 3-chlorochlordene or heptamul, 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. Heptachlor is possibly neutral. Heptachlor is formally rated as a possible carcinogen (by IARC 2B) and is also a potentially toxic compound. It is readily metabolized by liver microsomes into heptachlor epoxide, its most persistent and toxic metabolite, which is mainly stored in adipose tissue. It is one ingredient of cigarette. It non-competitively blocks neurotransmitter action at gamma-amino butyric acid receptors, resulting in overstimulation of the nervous system. Treatment is symptomatic and is aimed at controlling convulsions, coma, and respiratory depression. Heptachlor is a manufactured cyclodiene organochlorine insecticide. Heptachlor epoxide is excreted in the urine and faeces. Heptachlor is readily absorbed by the skin, lungs and gastrointestinal tract. Heptachlor poisoning may cause convulsions, vomiting, seizures, confusion, incoordination, excitability, coma, hypotension, and respiratory failure. This compound has been identified in human blood as reported by (PMID: 31557052 ). Heptachlor is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Heptachlor 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.
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0253094 (Heptachlor)


  Mrv0541 02241204152D          

 17 19  0  0  0  0            999 V2000
    0.1278    0.0746    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288   -0.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7762   -1.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6749   -1.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5344   -1.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407   -0.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3795   -0.1598    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9362   -1.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243   -1.1707    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6411   -2.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9087   -2.8206    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9106   -1.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9094   -2.4949    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4010    0.4529    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4674    0.5320    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  2  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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
Download

3D MOL for HMDB0253094 (Heptachlor)

HMDB0253094
     RDKit          3D
Heptachlor
 22 24  0  0  0  0  0  0  0  0999 V2000
   -1.8905    2.0909   -1.7295 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3416    0.7272   -0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0626   -0.4771   -1.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1625   -1.1052   -2.9052 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077   -1.2991   -0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6894   -2.9931   -0.3064 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7101   -0.7410    0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6692   -0.4366   -0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1813   -1.3135   -0.4270 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9378    1.0049   -0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    1.5793    0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3513    0.6063    1.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1132    0.7414    0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9928    1.9170    1.5606 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5483   -0.7172    0.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2403   -0.9415    0.5213 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1359   -1.2340    2.5598 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0980   -1.4349    1.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2847   -0.7456   -1.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533    1.5537   -1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2526    2.6341    0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4358    0.5839    2.1055 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  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 13  2  1  0
 15  5  1  0
 12  7  1  0
  7 18  1  0
  8 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
M  END
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3D SDF for HMDB0253094 (Heptachlor)


  Mrv0541 02241204152D          

 17 19  0  0  0  0            999 V2000
    0.1278    0.0746    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288   -0.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7762   -1.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6749   -1.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5344   -1.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407   -0.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3795   -0.1598    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9362   -1.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243   -1.1707    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6411   -2.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9087   -2.8206    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9106   -1.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9094   -2.4949    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4010    0.4529    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4674    0.5320    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  2  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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253094

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1C=CC2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H

> <INCHI_KEY>
FRCCEHPWNOQAEU-UHFFFAOYSA-N

> <FORMULA>
C10H5Cl7

> <MOLECULAR_WEIGHT>
373.318

> <EXACT_MASS>
369.821094109

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
29.798861274738407

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.0²,⁶]deca-3,8-diene

> <ALOGPS_LOGP>
5.83

> <JCHEM_LOGP>
4.784291944666666

> <ALOGPS_LOGS>
-6.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
76.92949999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptachlor

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0253094 (Heptachlor)

HMDB0253094
     RDKit          3D
Heptachlor
 22 24  0  0  0  0  0  0  0  0999 V2000
   -1.8905    2.0909   -1.7295 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3416    0.7272   -0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0626   -0.4771   -1.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1625   -1.1052   -2.9052 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077   -1.2991   -0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6894   -2.9931   -0.3064 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7101   -0.7410    0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6692   -0.4366   -0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1813   -1.3135   -0.4270 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9378    1.0049   -0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    1.5793    0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3513    0.6063    1.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1132    0.7414    0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9928    1.9170    1.5606 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5483   -0.7172    0.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2403   -0.9415    0.5213 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1359   -1.2340    2.5598 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0980   -1.4349    1.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2847   -0.7456   -1.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533    1.5537   -1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2526    2.6341    0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4358    0.5839    2.1055 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  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 13  2  1  0
 15  5  1  0
 12  7  1  0
  7 18  1  0
  8 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
M  END
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PDB for HMDB0253094 (Heptachlor)

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       0.239   0.139   0.000  0.00  0.00          Cl+0
HETATM    2  C   UNK     0      -0.054  -1.373   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.449  -2.025   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.260  -3.553   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.252  -3.846   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.998  -2.498   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.129  -1.772   0.000  0.00  0.00           C+0
HETATM    8 Cl   UNK     0       2.575  -0.298   0.000  0.00  0.00          Cl+0
HETATM    9  C   UNK     0       3.614  -2.641   0.000  0.00  0.00           C+0
HETATM   10 Cl   UNK     0       5.085  -2.185   0.000  0.00  0.00          Cl+0
HETATM   11  C   UNK     0       3.063  -3.808   0.000  0.00  0.00           C+0
HETATM   12 Cl   UNK     0       3.563  -5.265   0.000  0.00  0.00          Cl+0
HETATM   13  C   UNK     0       1.700  -3.117   0.000  0.00  0.00           C+0
HETATM   14 Cl   UNK     0       1.698  -4.657   0.000  0.00  0.00          Cl+0
HETATM   15  C   UNK     0       1.831  -0.250   0.000  0.00  0.00           C+0
HETATM   16 Cl   UNK     0       0.749   0.845   0.000  0.00  0.00          Cl+0
HETATM   17 Cl   UNK     0       2.739   0.993   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    2    7                                                  
CONECT    7    6    8    9   15                                             
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    5   14   15                                             
CONECT   14   13                                                            
CONECT   15   13    7   16   17                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END
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3D PDB for HMDB0253094 (Heptachlor)

COMPND    HMDB0253094
HETATM    1 CL1  UNL     1      -1.890   2.091  -1.730  1.00  0.00          CL  
HETATM    2  C1  UNL     1      -1.342   0.727  -0.799  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.063  -0.477  -1.278  1.00  0.00           C  
HETATM    4 CL2  UNL     1      -1.163  -1.105  -2.905  1.00  0.00          CL  
HETATM    5  C3  UNL     1      -0.608  -1.299  -0.121  1.00  0.00           C  
HETATM    6 CL3  UNL     1      -0.689  -2.993  -0.306  1.00  0.00          CL  
HETATM    7  C4  UNL     1       0.710  -0.741   0.393  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.669  -0.437  -0.717  1.00  0.00           C  
HETATM    9 CL4  UNL     1       3.181  -1.313  -0.427  1.00  0.00          CL  
HETATM   10  C6  UNL     1       1.938   1.005  -0.613  1.00  0.00           C  
HETATM   11  C7  UNL     1       1.211   1.579   0.340  1.00  0.00           C  
HETATM   12  C8  UNL     1       0.351   0.606   1.010  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.113   0.741   0.671  1.00  0.00           C  
HETATM   14 CL5  UNL     1      -1.993   1.917   1.561  1.00  0.00          CL  
HETATM   15  C10 UNL     1      -1.548  -0.717   0.955  1.00  0.00           C  
HETATM   16 CL6  UNL     1      -3.240  -0.941   0.521  1.00  0.00          CL  
HETATM   17 CL7  UNL     1      -1.136  -1.234   2.560  1.00  0.00          CL  
HETATM   18  H1  UNL     1       1.098  -1.435   1.145  1.00  0.00           H  
HETATM   19  H2  UNL     1       1.285  -0.746  -1.708  1.00  0.00           H  
HETATM   20  H3  UNL     1       2.653   1.554  -1.242  1.00  0.00           H  
HETATM   21  H4  UNL     1       1.253   2.634   0.585  1.00  0.00           H  
HETATM   22  H5  UNL     1       0.436   0.584   2.106  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3   13
CONECT    3    4    5
CONECT    5    6    7   15
CONECT    7    8   12   18
CONECT    8    9   10   19
CONECT   10   11   11   20
CONECT   11   12   21
CONECT   12   13   22
CONECT   13   14   15
CONECT   15   16   17
END
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SMILES for HMDB0253094 (Heptachlor)

ClC1C=CC2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
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INCHI for HMDB0253094 (Heptachlor)

InChI=1S/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,4,5,6,7,8,8-Heptachloro-3a,4,7,7a-tetrahydro-4,7-methano-1H-indeneChEBI
1,5,7,8,9,10,10-Heptachlorotricyclo[5.2.1.0(2,6)]deca-3,8-dieneChEBI
3-ChlorochlordeneChEBI
HeptachloraneChEBI
HeptamulChEBI
Chemical FormulaC10H5Cl7
Average Molecular Weight373.318
Monoisotopic Molecular Weight369.821094109
IUPAC Name1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.0²,⁶]deca-3,8-diene
Traditional Nameheptachlor
CAS Registry NumberNot Available
SMILES
ClC1C=CC2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
InChI Identifier
InChI=1S/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H
InChI KeyFRCCEHPWNOQAEU-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 location
ProcessNot Available
Role
Industrial applicationBiological roleIndirect biological 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
logP5.83ALOGPS
logP4.78ChemAxon
logS-6.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity76.93 m³·mol⁻¹ChemAxon
Polarizability29.8 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+165.63430932474
DeepCCS[M-H]-163.27630932474
DeepCCS[M-2H]-196.16230932474
DeepCCS[M+Na]+171.72730932474
AllCCS[M+H]+161.432859911
AllCCS[M+H-H2O]+158.732859911
AllCCS[M+NH4]+164.032859911
AllCCS[M+Na]+164.832859911
AllCCS[M-H]-154.032859911
AllCCS[M+Na-2H]-153.932859911
AllCCS[M+HCOO]-153.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
HeptachlorClC1C=CC2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl2491.1Standard polar33892256
HeptachlorClC1C=CC2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl1916.9Standard non polar33892256
HeptachlorClC1C=CC2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl1849.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Heptachlor GC-MS (Non-derivatized) - 70eV, Positivesplash10-0uds-4049000000-c51d741746da649686d92021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Heptachlor GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0fk9-5891000000-440b76d361a75a086f4c2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptachlor 10V, Positive-QTOFsplash10-00di-0009000000-a9589fd832fad50629ac2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptachlor 20V, Positive-QTOFsplash10-00di-0019000000-15049c753001bc13ed7d2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptachlor 40V, Positive-QTOFsplash10-000t-1098000000-839f421f43d7d8de30fa2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptachlor 10V, Negative-QTOFsplash10-014i-0009000000-2bd310b28b3709b65f282016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptachlor 20V, Negative-QTOFsplash10-0159-0009000000-d5a7fe4201fe3513e6152016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptachlor 40V, Negative-QTOFsplash10-001j-1059000000-f5ad26dd40c4a2b07f592016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptachlor 10V, Positive-QTOFsplash10-00di-0009000000-af65d971ec7702fadf452021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptachlor 20V, Positive-QTOFsplash10-00di-0009000000-af65d971ec7702fadf452021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptachlor 40V, Positive-QTOFsplash10-00di-0009000000-82bce37062404ee241362021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptachlor 10V, Negative-QTOFsplash10-014i-0009000000-abb89a0ef7eebdab3a362021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptachlor 20V, Negative-QTOFsplash10-014i-0009000000-abb89a0ef7eebdab3a362021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptachlor 40V, Negative-QTOFsplash10-014i-3009000000-cdb75b4e54e455a9ec4d2021-10-12Wishart 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 IDNot Available
KEGG Compound IDC14185
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkHeptachlor
METLIN IDNot Available
PubChem Compound3589
PDB IDNot Available
ChEBI ID34785
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 ]