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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:46:12 UTC

Update Date

2021-09-26 23:03:24 UTC

HMDB ID

HMDB0251411

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Benzene, 1,1'-ethylidenebis(4-chloro-

Description

1-chloro-4-[1-(4-chlorophenyl)ethyl]benzene belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review very few articles have been published on 1-chloro-4-[1-(4-chlorophenyl)ethyl]benzene. This compound has been identified in human blood as reported by (PMID: 31557052 ). Benzene, 1,1'-ethylidenebis(4-chloro- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benzene, 1,1'-ethylidenebis(4-chloro- 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0251411
     RDKit          3D
Benzene, 1,1'-ethylidenebis(4-chloro-
 28 29  0  0  0  0  0  0  0  0999 V2000
   -0.1916    2.3244    0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0657    0.8448    0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2353    0.0796    0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7084   -0.9925    1.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8042   -1.7249    0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4697   -1.4198   -0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8702   -2.3245   -1.0265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0218   -0.3647   -1.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252    0.3700   -0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074    0.3256    0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7274    0.7704   -0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9240    0.2749   -1.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6278   -0.6631   -0.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1723   -1.2829   -1.2590 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1127   -1.1164    0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8971   -0.6129    1.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0815    2.7579    0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6920    2.8533    0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3108    2.5382   -0.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452    0.7707    1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1592   -1.2040    2.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1359   -2.5344    1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5411   -0.1245   -2.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5838    1.2011   -1.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041    1.5244   -1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3722    0.6065   -2.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531   -1.8577    1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5594   -1.0192    1.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  2 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  9  3  1  0
 16 10  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  4 21  1  0
  5 22  1  0
  8 23  1  0
  9 24  1  0
 11 25  1  0
 12 26  1  0
 15 27  1  0
 16 28  1  0
M  END


  Mrv1572004191601202D          

 16 17  0  0  0  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    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
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  1  1  0  0  0  0
 11  2  2  0  0  0  0
 11  3  1  0  0  0  0
 11 10  1  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 12 10  1  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251411

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12Cl2/c1-10(11-2-6-13(15)7-3-11)12-4-8-14(16)9-5-12/h2-10H,1H3

> <INCHI_KEY>
KTEARTXATWOYDB-UHFFFAOYSA-N

> <FORMULA>
C14H12Cl2

> <MOLECULAR_WEIGHT>
251.15

> <EXACT_MASS>
250.0316058

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
26.278603945397453

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-chloro-4-[1-(4-chlorophenyl)ethyl]benzene

> <ALOGPS_LOGP>
5.82

> <JCHEM_LOGP>
5.560148292

> <ALOGPS_LOGS>
-6.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
69.9534

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.71e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
DDE

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0251411
     RDKit          3D
Benzene, 1,1'-ethylidenebis(4-chloro-
 28 29  0  0  0  0  0  0  0  0999 V2000
   -0.1916    2.3244    0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0657    0.8448    0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2353    0.0796    0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7084   -0.9925    1.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8042   -1.7249    0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4697   -1.4198   -0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8702   -2.3245   -1.0265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0218   -0.3647   -1.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252    0.3700   -0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074    0.3256    0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7274    0.7704   -0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9240    0.2749   -1.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6278   -0.6631   -0.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1723   -1.2829   -1.2590 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1127   -1.1164    0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8971   -0.6129    1.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0815    2.7579    0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6920    2.8533    0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3108    2.5382   -0.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452    0.7707    1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1592   -1.2040    2.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1359   -2.5344    1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5411   -0.1245   -2.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5838    1.2011   -1.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041    1.5244   -1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3722    0.6065   -2.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531   -1.8577    1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5594   -1.0192    1.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  2 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  9  3  1  0
 16 10  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  4 21  1  0
  5 22  1  0
  8 23  1  0
  9 24  1  0
 11 25  1  0
 12 26  1  0
 15 27  1  0
 16 28  1  0
M  END

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      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   15 Cl   UNK     0      -1.334   8.470   0.000  0.00  0.00          Cl+0
HETATM   16 Cl   UNK     0       4.001  -0.770   0.000  0.00  0.00          Cl+0
CONECT    1   10                                                            
CONECT    2    6   11                                                       
CONECT    3    7   11                                                       
CONECT    4    8   12                                                       
CONECT    5    9   12                                                       
CONECT    6    2   13                                                       
CONECT    7    3   13                                                       
CONECT    8    4   14                                                       
CONECT    9    5   14                                                       
CONECT   10    1   11   12                                                  
CONECT   11    2    3   10                                                  
CONECT   12    4    5   10                                                  
CONECT   13    6    7   15                                                  
CONECT   14    8    9   16                                                  
CONECT   15   13                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0251411
HETATM    1  C1  UNL     1      -0.192   2.324   0.486  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.066   0.845   0.785  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.235   0.080   0.336  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.708  -0.993   1.094  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.804  -1.725   0.692  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.470  -1.420  -0.475  1.00  0.00           C  
HETATM    7 CL1  UNL     1      -4.870  -2.325  -1.026  1.00  0.00          CL  
HETATM    8  C7  UNL     1      -3.022  -0.365  -1.241  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.925   0.370  -0.841  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.207   0.326   0.291  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.727   0.770  -0.897  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.924   0.275  -1.350  1.00  0.00           C  
HETATM   13  C12 UNL     1       3.628  -0.663  -0.645  1.00  0.00           C  
HETATM   14 CL2  UNL     1       5.172  -1.283  -1.259  1.00  0.00          CL  
HETATM   15  C13 UNL     1       3.113  -1.116   0.552  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.897  -0.613   1.011  1.00  0.00           C  
HETATM   17  H1  UNL     1      -1.082   2.758   0.995  1.00  0.00           H  
HETATM   18  H2  UNL     1       0.692   2.853   0.893  1.00  0.00           H  
HETATM   19  H3  UNL     1      -0.311   2.538  -0.592  1.00  0.00           H  
HETATM   20  H4  UNL     1      -0.045   0.771   1.911  1.00  0.00           H  
HETATM   21  H5  UNL     1      -1.159  -1.204   2.007  1.00  0.00           H  
HETATM   22  H6  UNL     1      -3.136  -2.534   1.294  1.00  0.00           H  
HETATM   23  H7  UNL     1      -3.541  -0.125  -2.154  1.00  0.00           H  
HETATM   24  H8  UNL     1      -1.584   1.201  -1.459  1.00  0.00           H  
HETATM   25  H9  UNL     1       1.204   1.524  -1.506  1.00  0.00           H  
HETATM   26  H10 UNL     1       3.372   0.606  -2.296  1.00  0.00           H  
HETATM   27  H11 UNL     1       3.653  -1.858   1.124  1.00  0.00           H  
HETATM   28  H12 UNL     1       1.559  -1.019   1.960  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   10   20
CONECT    3    4    4    9
CONECT    4    5   21
CONECT    5    6    6   22
CONECT    6    7    8
CONECT    8    9    9   23
CONECT    9   24
CONECT   10   11   11   16
CONECT   11   12   25
CONECT   12   13   13   26
CONECT   13   14   15
CONECT   15   16   16   27
CONECT   16   28
END

HMDB0251411
     RDKit          3D
Benzene, 1,1'-ethylidenebis(4-chloro-
 28 29  0  0  0  0  0  0  0  0999 V2000
   -0.1916    2.3244    0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0657    0.8448    0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2353    0.0796    0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7084   -0.9925    1.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8042   -1.7249    0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4697   -1.4198   -0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8702   -2.3245   -1.0265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0218   -0.3647   -1.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252    0.3700   -0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074    0.3256    0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7274    0.7704   -0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9240    0.2749   -1.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6278   -0.6631   -0.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1723   -1.2829   -1.2590 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1127   -1.1164    0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8971   -0.6129    1.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0815    2.7579    0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6920    2.8533    0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3108    2.5382   -0.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452    0.7707    1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1592   -1.2040    2.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1359   -2.5344    1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5411   -0.1245   -2.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5838    1.2011   -1.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041    1.5244   -1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3722    0.6065   -2.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531   -1.8577    1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5594   -1.0192    1.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  2 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  9  3  1  0
 16 10  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  4 21  1  0
  5 22  1  0
  8 23  1  0
  9 24  1  0
 11 25  1  0
 12 26  1  0
 15 27  1  0
 16 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
DDNS	MeSH
Dimethylaminonaphthalene-5-sulfonaminoethylmethylamine	MeSH
Dimethylaminonaphthalene-5-sulfonaminoethylmethylamine hydrochloride	MeSH

Chemical Formula

C₁₄H₁₂Cl₂

Average Molecular Weight

251.15

Monoisotopic Molecular Weight

250.0316058

IUPAC Name

1-chloro-4-[1-(4-chlorophenyl)ethyl]benzene

Traditional Name

DDE

CAS Registry Number

Not Available

SMILES

CC(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1

InChI Identifier

InChI=1S/C14H12Cl2/c1-10(11-2-6-13(15)7-3-11)12-4-8-14(16)9-5-12/h2-10H,1H3

InChI Key

KTEARTXATWOYDB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Halobenzene
Chlorobenzene
Aryl halide
Aryl chloride
Hydrocarbon derivative
Organochloride
Organohalogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.82	ALOGPS
logP	5.56	ChemAxon
logS	-6.5	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	69.95 m³·mol⁻¹	ChemAxon
Polarizability	26.28 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	156.329	30932474
DeepCCS	[M-H]-	153.933	30932474
DeepCCS	[M-2H]-	186.952	30932474
DeepCCS	[M+Na]+	162.282	30932474
AllCCS	[M+H]+	152.8	32859911
AllCCS	[M+H-H2O]+	149.0	32859911
AllCCS	[M+NH4]+	156.3	32859911
AllCCS	[M+Na]+	157.3	32859911
AllCCS	[M-H]-	148.1	32859911
AllCCS	[M+Na-2H]-	147.7	32859911
AllCCS	[M+HCOO]-	147.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Benzene, 1,1'-ethylidenebis(4-chloro-	CC(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1	2654.2	Standard polar	33892256
Benzene, 1,1'-ethylidenebis(4-chloro-	CC(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1	1905.3	Standard non polar	33892256
Benzene, 1,1'-ethylidenebis(4-chloro-	CC(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1	1922.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Benzene, 1,1'-ethylidenebis(4-chloro- GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-1690000000-23b7c761f115a3f1b6c7	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzene, 1,1'-ethylidenebis(4-chloro- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzene, 1,1'-ethylidenebis(4-chloro- 10V, Positive-QTOF	splash10-0udi-0090000000-d3b6dff2efced4c4ca63	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzene, 1,1'-ethylidenebis(4-chloro- 20V, Positive-QTOF	splash10-0udi-0190000000-7c46a9b61635a2896d98	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzene, 1,1'-ethylidenebis(4-chloro- 40V, Positive-QTOF	splash10-0fri-1940000000-3c9836b719d776926044	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzene, 1,1'-ethylidenebis(4-chloro- 10V, Negative-QTOF	splash10-0002-0090000000-0e0d1a16f5fbdec5ee88	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzene, 1,1'-ethylidenebis(4-chloro- 20V, Negative-QTOF	splash10-0002-0090000000-380061f5355c03a4b5af	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzene, 1,1'-ethylidenebis(4-chloro- 40V, Negative-QTOF	splash10-03di-0960000000-b75db515fbef7471c00a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzene, 1,1'-ethylidenebis(4-chloro- 10V, Positive-QTOF	splash10-0udi-0090000000-a541ea2ab17f63c8e67d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzene, 1,1'-ethylidenebis(4-chloro- 20V, Positive-QTOF	splash10-0udi-0190000000-73f4abc1e52a77e57f04	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzene, 1,1'-ethylidenebis(4-chloro- 40V, Positive-QTOF	splash10-000i-1940000000-fba31d9bc83674aa6d99	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzene, 1,1'-ethylidenebis(4-chloro- 10V, Negative-QTOF	splash10-0002-0090000000-04a27ecb4676b4bcb7d8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzene, 1,1'-ethylidenebis(4-chloro- 20V, Negative-QTOF	splash10-03dj-2950000000-c5977402cf755cfab9aa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzene, 1,1'-ethylidenebis(4-chloro- 40V, Negative-QTOF	splash10-001i-9100000000-034fbad36aa4d4e9bb81	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

18010

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for Benzene, 1,1'-ethylidenebis(4-chloro- (HMDB0251411)

MOL for HMDB0251411 (Benzene, 1,1'-ethylidenebis(4-chloro-)

3D MOL for HMDB0251411 (Benzene, 1,1'-ethylidenebis(4-chloro-)

3D SDF for HMDB0251411 (Benzene, 1,1'-ethylidenebis(4-chloro-)

3D-SDF for HMDB0251411 (Benzene, 1,1'-ethylidenebis(4-chloro-)

PDB for HMDB0251411 (Benzene, 1,1'-ethylidenebis(4-chloro-)

3D PDB for HMDB0251411 (Benzene, 1,1'-ethylidenebis(4-chloro-)

SMILES for HMDB0251411 (Benzene, 1,1'-ethylidenebis(4-chloro-)

INCHI for HMDB0251411 (Benzene, 1,1'-ethylidenebis(4-chloro-)

Structure for HMDB0251411 (Benzene, 1,1'-ethylidenebis(4-chloro-)

3D Structure for HMDB0251411 (Benzene, 1,1'-ethylidenebis(4-chloro-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra