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Showing metabocard for Bis(2,3,3,3-tetrachloropropyl) ether (HMDB0249249)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 03:45:16 UTC
Update Date2021-09-26 22:59:59 UTC
HMDB IDHMDB0249249
Secondary Accession NumbersNone
Metabolite Identification
Common NameBis(2,3,3,3-tetrachloropropyl) ether
Description1,1,1,2-tetrachloro-3-(2,3,3,3-tetrachloropropoxy)propane belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups. 1,1,1,2-tetrachloro-3-(2,3,3,3-tetrachloropropoxy)propane is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Bis(2,3,3,3-tetrachloropropyl) ether is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Bis(2,3,3,3-tetrachloropropyl) ether 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 HMDB0249249 (Bis(2,3,3,3-tetrachloropropyl) ether)

  Mrv1572004191602172D          

 15 14  0  0  0  0            999 V2000
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    2.1434    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    1.0164    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.5395    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.1105    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  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
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  5  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  6  1  0  0  0  0
 14  6  1  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
M  END
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3D MOL for HMDB0249249 (Bis(2,3,3,3-tetrachloropropyl) ether)

HMDB0249249
     RDKit          3D
Bis(2,3,3,3-tetrachloropropyl) ether
 21 20  0  0  0  0  0  0  0  0999 V2000
    2.1342   -0.3144    2.3097 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3255    0.4033    0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9404    0.5778    0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3091   -0.6495    0.0166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9627   -0.6120   -0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8962    0.2364    0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0444   -0.3735    1.9381 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2991    0.2559   -0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3113    1.3041    0.7359 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0309   -1.3648   -0.2635 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3499    0.8987   -1.9449 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1838   -0.5253   -0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7525   -0.6788    0.7058 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4591   -2.1533   -0.1686 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4517    0.0476   -1.7624 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8393    1.3778    0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3837    1.1564    0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9125    1.1806   -0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9489   -0.3612   -1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3210   -1.6843   -0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5273    1.2786    0.3168 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  2 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
M  END
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3D SDF for HMDB0249249 (Bis(2,3,3,3-tetrachloropropyl) ether)

  Mrv1572004191602172D          

 15 14  0  0  0  0            999 V2000
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    2.1434    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    1.0164    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.5395    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.1105    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  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
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  5  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  6  1  0  0  0  0
 14  6  1  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249249

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC(COCC(Cl)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C6H6Cl8O/c7-3(5(9,10)11)1-15-2-4(8)6(12,13)14/h3-4H,1-2H2

> <INCHI_KEY>
LNJXZKBHJZAIKQ-UHFFFAOYSA-N

> <FORMULA>
C6H6Cl8O

> <MOLECULAR_WEIGHT>
377.71

> <EXACT_MASS>
373.7926864

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
29.422762333689864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,1,1,2-tetrachloro-3-(2,3,3,3-tetrachloropropoxy)propane

> <ALOGPS_LOGP>
5.05

> <JCHEM_LOGP>
4.723375311

> <ALOGPS_LOGS>
-5.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.145452390675839

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
70.9485

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.39e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1,1,2-tetrachloro-3-(2,3,3,3-tetrachloropropoxy)propane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0249249 (Bis(2,3,3,3-tetrachloropropyl) ether)

HMDB0249249
     RDKit          3D
Bis(2,3,3,3-tetrachloropropyl) ether
 21 20  0  0  0  0  0  0  0  0999 V2000
    2.1342   -0.3144    2.3097 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3255    0.4033    0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9404    0.5778    0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3091   -0.6495    0.0166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9627   -0.6120   -0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8962    0.2364    0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0444   -0.3735    1.9381 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2991    0.2559   -0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3113    1.3041    0.7359 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0309   -1.3648   -0.2635 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3499    0.8987   -1.9449 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1838   -0.5253   -0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7525   -0.6788    0.7058 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4591   -2.1533   -0.1686 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4517    0.0476   -1.7624 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8393    1.3778    0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3837    1.1564    0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9125    1.1806   -0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9489   -0.3612   -1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3210   -1.6843   -0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5273    1.2786    0.3168 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  2 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
M  END
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PDB for HMDB0249249 (Bis(2,3,3,3-tetrachloropropyl) ether)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.080   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    7 Cl   UNK     0      -3.080   0.000   0.000  0.00  0.00          Cl+0
HETATM    8 Cl   UNK     0       1.540  -2.667   0.000  0.00  0.00          Cl+0
HETATM    9 Cl   UNK     0      -3.850   4.001   0.000  0.00  0.00          Cl+0
HETATM   10 Cl   UNK     0      -4.414   1.897   0.000  0.00  0.00          Cl+0
HETATM   11 Cl   UNK     0      -1.746   3.437   0.000  0.00  0.00          Cl+0
HETATM   12 Cl   UNK     0       5.390  -1.334   0.000  0.00  0.00          Cl+0
HETATM   13 Cl   UNK     0       3.850  -2.874   0.000  0.00  0.00          Cl+0
HETATM   14 Cl   UNK     0       3.850   0.206   0.000  0.00  0.00          Cl+0
HETATM   15  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    3   15                                                       
CONECT    2    4   15                                                       
CONECT    3    1    5    7                                                  
CONECT    4    2    6    8                                                  
CONECT    5    3    9   10   11                                             
CONECT    6    4   12   13   14                                             
CONECT    7    3                                                            
CONECT    8    4                                                            
CONECT    9    5                                                            
CONECT   10    5                                                            
CONECT   11    5                                                            
CONECT   12    6                                                            
CONECT   13    6                                                            
CONECT   14    6                                                            
CONECT   15    1    2                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END
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3D PDB for HMDB0249249 (Bis(2,3,3,3-tetrachloropropyl) ether)

COMPND    HMDB0249249
HETATM    1 CL1  UNL     1       2.134  -0.314   2.310  1.00  0.00          CL  
HETATM    2  C1  UNL     1       2.326   0.403   0.692  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.940   0.578   0.108  1.00  0.00           C  
HETATM    4  O1  UNL     1       0.309  -0.649   0.017  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.963  -0.612  -0.523  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.896   0.236   0.270  1.00  0.00           C  
HETATM    7 CL2  UNL     1      -2.044  -0.373   1.938  1.00  0.00          CL  
HETATM    8  C5  UNL     1      -3.299   0.256  -0.304  1.00  0.00           C  
HETATM    9 CL3  UNL     1      -4.311   1.304   0.736  1.00  0.00          CL  
HETATM   10 CL4  UNL     1      -4.031  -1.365  -0.263  1.00  0.00          CL  
HETATM   11 CL5  UNL     1      -3.350   0.899  -1.945  1.00  0.00          CL  
HETATM   12  C6  UNL     1       3.184  -0.525  -0.116  1.00  0.00           C  
HETATM   13 CL6  UNL     1       4.753  -0.679   0.706  1.00  0.00          CL  
HETATM   14 CL7  UNL     1       2.459  -2.153  -0.169  1.00  0.00          CL  
HETATM   15 CL8  UNL     1       3.452   0.048  -1.762  1.00  0.00          CL  
HETATM   16  H1  UNL     1       2.839   1.378   0.811  1.00  0.00           H  
HETATM   17  H2  UNL     1       0.384   1.156   0.905  1.00  0.00           H  
HETATM   18  H3  UNL     1       0.913   1.181  -0.799  1.00  0.00           H  
HETATM   19  H4  UNL     1      -0.949  -0.361  -1.606  1.00  0.00           H  
HETATM   20  H5  UNL     1      -1.321  -1.684  -0.496  1.00  0.00           H  
HETATM   21  H6  UNL     1      -1.527   1.279   0.317  1.00  0.00           H  
CONECT    1    2
CONECT    2    3   12   16
CONECT    3    4   17   18
CONECT    4    5
CONECT    5    6   19   20
CONECT    6    7    8   21
CONECT    8    9   10   11
CONECT   12   13   14   15
END
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SMILES for HMDB0249249 (Bis(2,3,3,3-tetrachloropropyl) ether)

ClC(COCC(Cl)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
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INCHI for HMDB0249249 (Bis(2,3,3,3-tetrachloropropyl) ether)

InChI=1S/C6H6Cl8O/c7-3(5(9,10)11)1-15-2-4(8)6(12,13)14/h3-4H,1-2H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Bis(2,3,3,3-tetrachloropropyl) etherMeSH
Chemical FormulaC6H6Cl8O
Average Molecular Weight377.71
Monoisotopic Molecular Weight373.7926864
IUPAC Name1,1,1,2-tetrachloro-3-(2,3,3,3-tetrachloropropoxy)propane
Traditional Name1,1,1,2-tetrachloro-3-(2,3,3,3-tetrachloropropoxy)propane
CAS Registry NumberNot Available
SMILES
ClC(COCC(Cl)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChI Identifier
InChI=1S/C6H6Cl8O/c7-3(5(9,10)11)1-15-2-4(8)6(12,13)14/h3-4H,1-2H2
InChI KeyLNJXZKBHJZAIKQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentDialkyl ethers
Alternative Parents
Substituents
  • Dialkyl ether
  • Hydrocarbon derivative
  • Organochloride
  • Organohalogen compound
  • Alkyl halide
  • Alkyl chloride
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound518659
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 ]