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Showing metabocard for beta-Hexachlorocyclohexane (HMDB0059785)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-02-26 19:10:05 UTC
Update Date2019-07-23 07:12:54 UTC
HMDB IDHMDB0059785
Secondary Accession Numbers
  • HMDB59785
Metabolite Identification
Common Namebeta-Hexachlorocyclohexane
Descriptionbeta-Hexachlorocyclohexane, also known as beta-BHC or beta-lindane, belongs to the class of organic compounds known as cyclohexyl halides. These are organohalogen compounds containing a monocyclic cyclohexane moiety that is substituted at one or more positions by an halogen atom. beta-Hexachlorocyclohexane is possibly neutral. beta-Hexachlorocyclohexane exists in all living organisms, ranging from bacteria to humans. Exposure to large amounts of hexachlorocyclohexane can harm the nervous system, producing a range of symptoms from headache and dizziness to seizures, convulsions and more rarely death. beta-Hexachlorocyclohexane causes nonestrogenic immune function changes in the adult mouse without gross changes in lymphoid organ weight, histology, or cellularity. beta-Hexachlorocyclohexane is formally rated as a possible carcinogen (by IARC 2B) and is also a potentially toxic compound. beta-Hexachlorocyclohexane is a by-product of the production of the insecticide lindane. It is used as an insecticide on fruit, vegetables, and forest crops and is also available as a prescription (lotion, cream, or shampoo) to treat head and body lice, and scabies. These are alkanes containing one or more saturated rings of carbon atoms. Metabolism occurs via dechlorination, dehydrogenation, dehydrochlorination, and hydroxylation by hepatic cytochrome P-450 enzymes. Hexachlorocyclohexane poisoning is treated symptomatically.
Structure
Data?1563865974
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059785 (beta-Hexachlorocyclohexane)


  Mrv1652310031818322D          

 18 18  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   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
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  1  7  1  6  0  0  0
  2  8  1  1  0  0  0
  3  9  1  1  0  0  0
  4 10  1  1  0  0  0
  5 11  1  6  0  0  0
  6 12  1  1  0  0  0
  1 13  1  1  0  0  0
  2 14  1  6  0  0  0
  3 15  1  6  0  0  0
  4 16  1  1  0  0  0
  5 17  1  1  0  0  0
  6 18  1  6  0  0  0
M  END
Download

3D MOL for HMDB0059785 (beta-Hexachlorocyclohexane)

HMDB0059785
     RDKit          3D
beta-Hexachlorocyclohexane
 18 18  0  0  0  0  0  0  0  0999 V2000
    2.6239    0.6859    0.8565 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2873    0.5082   -0.3362 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9655   -0.9257   -0.4959 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6799   -1.3693   -2.2144 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1725   -1.4340    0.3061 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2278   -1.4557    2.0361 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3753   -0.5550    0.0530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6449   -0.4930   -1.7017 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0519    0.8130    0.5489 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0276    0.8173    2.3472 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1746    1.4200   -0.0126 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2805    2.4095   -1.4449 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7450    0.8550   -1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8793   -1.5198   -0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4009   -2.4704   -0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2565   -0.9393    0.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9237    1.4767    0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5504    2.1768    0.7389 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
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11  2  1  0
  2 13  1  6
  3 14  1  1
  5 15  1  6
  7 16  1  1
  9 17  1  1
 11 18  1  1
M  END
Download

3D SDF for HMDB0059785 (beta-Hexachlorocyclohexane)


  Mrv1652310031818322D          

 18 18  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   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
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  1  7  1  6  0  0  0
  2  8  1  1  0  0  0
  3  9  1  1  0  0  0
  4 10  1  1  0  0  0
  5 11  1  6  0  0  0
  6 12  1  1  0  0  0
  1 13  1  1  0  0  0
  2 14  1  6  0  0  0
  3 15  1  6  0  0  0
  4 16  1  1  0  0  0
  5 17  1  1  0  0  0
  6 18  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0059785

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]1(Cl)[C@]([H])(Cl)[C@@]([H])(Cl)[C@]([H])(Cl)[C@@]([H])(Cl)[C@]1([H])Cl

> <INCHI_IDENTIFIER>
InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3+,4+,5-,6-

> <INCHI_KEY>
JLYXXMFPNIAWKQ-CDRYSYESSA-N

> <FORMULA>
C6H6Cl6

> <MOLECULAR_WEIGHT>
290.83

> <EXACT_MASS>
287.860066434

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
23.603945633107756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1r,2r,3r,4r,5r,6r)-1,2,3,4,5,6-hexachlorocyclohexane

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
4.345541484

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
54.081

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lindex

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0059785 (beta-Hexachlorocyclohexane)

HMDB0059785
     RDKit          3D
beta-Hexachlorocyclohexane
 18 18  0  0  0  0  0  0  0  0999 V2000
    2.6239    0.6859    0.8565 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2873    0.5082   -0.3362 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9655   -0.9257   -0.4959 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6799   -1.3693   -2.2144 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1725   -1.4340    0.3061 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2278   -1.4557    2.0361 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3753   -0.5550    0.0530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6449   -0.4930   -1.7017 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0519    0.8130    0.5489 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0276    0.8173    2.3472 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1746    1.4200   -0.0126 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2805    2.4095   -1.4449 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7450    0.8550   -1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8793   -1.5198   -0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4009   -2.4704   -0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2565   -0.9393    0.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9237    1.4767    0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5504    2.1768    0.7389 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
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11  2  1  0
  2 13  1  6
  3 14  1  1
  5 15  1  6
  7 16  1  1
  9 17  1  1
 11 18  1  1
M  END
Download

PDB for HMDB0059785 (beta-Hexachlorocyclohexane)

HEADER    PROTEIN                                 03-OCT-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-OCT-18         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7 Cl   UNK     0       4.001   2.310   0.000  0.00  0.00          Cl+0
HETATM    8 Cl   UNK     0       1.334   3.850   0.000  0.00  0.00          Cl+0
HETATM    9 Cl   UNK     0       4.001  -0.770   0.000  0.00  0.00          Cl+0
HETATM   10 Cl   UNK     0      -1.334   2.310   0.000  0.00  0.00          Cl+0
HETATM   11 Cl   UNK     0       1.334  -2.310   0.000  0.00  0.00          Cl+0
HETATM   12 Cl   UNK     0      -1.334  -0.770   0.000  0.00  0.00          Cl+0
HETATM   13  H   UNK     0       2.667   3.080   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0       0.000   3.080   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0       2.667  -1.540   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0      -0.000  -1.540   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0      -1.334   0.770   0.000  0.00  0.00           H+0
CONECT    1    2    3    7   13                                             
CONECT    2    1    4    8   14                                             
CONECT    3    1    5    9   15                                             
CONECT    4    2    6   10   16                                             
CONECT    5    3    6   11   17                                             
CONECT    6    4    5   12   18                                             
CONECT    7    1                                                            
CONECT    8    2                                                            
CONECT    9    3                                                            
CONECT   10    4                                                            
CONECT   11    5                                                            
CONECT   12    6                                                            
CONECT   13    1                                                            
CONECT   14    2                                                            
CONECT   15    3                                                            
CONECT   16    4                                                            
CONECT   17    5                                                            
CONECT   18    6                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END
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3D PDB for HMDB0059785 (beta-Hexachlorocyclohexane)

COMPND    HMDB0059785
HETATM    1 CL1  UNL     1       2.624   0.686   0.856  1.00  0.00          CL  
HETATM    2  C1  UNL     1       1.287   0.508  -0.336  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.966  -0.926  -0.496  1.00  0.00           C  
HETATM    4 CL2  UNL     1       0.680  -1.369  -2.214  1.00  0.00          CL  
HETATM    5  C3  UNL     1      -0.172  -1.434   0.306  1.00  0.00           C  
HETATM    6 CL3  UNL     1       0.228  -1.456   2.036  1.00  0.00          CL  
HETATM    7  C4  UNL     1      -1.375  -0.555   0.053  1.00  0.00           C  
HETATM    8 CL4  UNL     1      -1.645  -0.493  -1.702  1.00  0.00          CL  
HETATM    9  C5  UNL     1      -1.052   0.813   0.549  1.00  0.00           C  
HETATM   10 CL5  UNL     1      -1.028   0.817   2.347  1.00  0.00          CL  
HETATM   11  C6  UNL     1       0.175   1.420  -0.013  1.00  0.00           C  
HETATM   12 CL6  UNL     1      -0.280   2.409  -1.445  1.00  0.00          CL  
HETATM   13  H1  UNL     1       1.745   0.855  -1.311  1.00  0.00           H  
HETATM   14  H2  UNL     1       1.879  -1.520  -0.200  1.00  0.00           H  
HETATM   15  H3  UNL     1      -0.401  -2.470  -0.013  1.00  0.00           H  
HETATM   16  H4  UNL     1      -2.256  -0.939   0.566  1.00  0.00           H  
HETATM   17  H5  UNL     1      -1.924   1.477   0.277  1.00  0.00           H  
HETATM   18  H6  UNL     1       0.550   2.177   0.739  1.00  0.00           H  
CONECT    1    2
CONECT    2    3   11   13
CONECT    3    4    5   14
CONECT    5    6    7   15
CONECT    7    8    9   16
CONECT    9   10   11   17
CONECT   11   12   18
END
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SMILES for HMDB0059785 (beta-Hexachlorocyclohexane)

[H][C@]1(Cl)[C@]([H])(Cl)[C@@]([H])(Cl)[C@]([H])(Cl)[C@@]([H])(Cl)[C@]1([H])Cl
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INCHI for HMDB0059785 (beta-Hexachlorocyclohexane)

InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3+,4+,5-,6-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(1alpha,2beta,3alpha,4beta,5alpha,6beta)-1,2,3,4,5,6-HexachlorocyclohexaneChEBI
beta-1,2,3,4,5,6-HexachlorocyclohexaneChEBI
beta-Benzene hexachlorideChEBI
beta-BHCChEBI
beta-HCHChEBI
beta-LindaneChEBI
trans-1,2,3,4,5,6-HexachlorocyclohexaneChEBI
(1a,2b,3a,4b,5a,6b)-1,2,3,4,5,6-HexachlorocyclohexaneGenerator
(1Α,2β,3α,4β,5α,6β)-1,2,3,4,5,6-hexachlorocyclohexaneGenerator
b-1,2,3,4,5,6-HexachlorocyclohexaneGenerator
Β-1,2,3,4,5,6-hexachlorocyclohexaneGenerator
b-Benzene hexachlorideGenerator
Β-benzene hexachlorideGenerator
b-BHCGenerator
Β-BHCGenerator
b-HCHGenerator
Β-HCHGenerator
b-LindaneGenerator
Β-lindaneGenerator
b-HexachlorocyclohexaneGenerator
Β-hexachlorocyclohexaneGenerator
beta-HexachlorocyclohexaneKEGG
Chemical FormulaC6H6Cl6
Average Molecular Weight290.83
Monoisotopic Molecular Weight287.860066434
IUPAC Name(1r,2r,3r,4r,5r,6r)-1,2,3,4,5,6-hexachlorocyclohexane
Traditional Namelindex
CAS Registry NumberNot Available
SMILES
Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl
InChI Identifier
InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3+,4+,5-,6-
InChI KeyJLYXXMFPNIAWKQ-CDRYSYESSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclohexyl halides. These are organohalogen compounds containing a monocyclic cyclohexane moiety that is substituted at one or more positions by an halogen atom.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassAlkyl halides
Sub ClassCyclohexyl halides
Direct ParentCyclohexyl halides
Alternative Parents
Substituents
  • Cyclohexyl halide
  • Hydrocarbon derivative
  • Organochloride
  • Alkyl chloride
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
Process
Naturally occurring process
Role
Industrial applicationIndirect 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
Water Solubility0.0055 g/LALOGPS
logP3.94ALOGPS
logP4.35ChemAxon
logS-4.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity54.08 m³·mol⁻¹ChemAxon
Polarizability23.6 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+147.43630932474
DeepCCS[M-H]-145.0430932474
DeepCCS[M-2H]-179.44330932474
DeepCCS[M+Na]+154.03230932474
AllCCS[M+H]+150.232859911
AllCCS[M+H-H2O]+146.832859911
AllCCS[M+NH4]+153.432859911
AllCCS[M+Na]+154.332859911
AllCCS[M-H]-137.232859911
AllCCS[M+Na-2H]-138.432859911
AllCCS[M+HCOO]-139.732859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.5.06 minutes32390414
Predicted by Siyang on May 30, 202227.5425 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.29 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3268.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid1175.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid456.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid864.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid545.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1050.6 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid1243.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1267.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid2232.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid845.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2298.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid872.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid975.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate1504.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA993.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water510.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
beta-HexachlorocyclohexaneCl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl2349.0Standard polar33892256
beta-HexachlorocyclohexaneCl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl1676.0Standard non polar33892256
beta-HexachlorocyclohexaneCl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl1582.5Semi standard non polar33892256
Spectra
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
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 ID10468512
KEGG Compound IDC06988
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkBeta-Hexachlorocyclohexane
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID28428
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. Porta D, Fantini F, De Felip E, Blasetti F, Abballe A, Dell'Orco V, Fano V, Ingelido AM, Narduzzi S, Forastiere F: A biomonitoring study on blood levels of beta-hexachlorocyclohexane among people living close to an industrial area. Environ Health. 2013 Jul 16;12:57. doi: 10.1186/1476-069X-12-57. [PubMed:23866943 ]
  2. Palou-Serra A, Murcia M, Lopez-Espinosa MJ, Grimalt JO, Rodriguez-Farre E, Ballester F, Sunol C: Influence of prenatal exposure to environmental pollutants on human cord blood levels of glutamate. Neurotoxicology. 2014 Jan;40:102-10. doi: 10.1016/j.neuro.2013.12.003. Epub 2013 Dec 19. [PubMed:24361731 ]