Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:11:18 UTC

Update Date

2021-09-26 22:53:18 UTC

HMDB ID

HMDB0245082

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Chlorotrityl chloride

Description

1-chloro-2-(chlorodiphenylmethyl)benzene belongs to the class of organic compounds known as triphenyl compounds. These are aromatic compounds containing a triphenyl moiety. Based on a literature review very few articles have been published on 1-chloro-2-(chlorodiphenylmethyl)benzene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-chlorotrityl chloride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Chlorotrityl chloride 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

HMDB0245082
     RDKit          3D
2-Chlorotrityl chloride
 35 37  0  0  0  0  0  0  0  0999 V2000
   -0.2271    0.6987    2.1438 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1590    1.8531    0.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3093    3.1988    1.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221    4.1131    0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7965    3.7324   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463    2.4029   -1.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3315    1.4695   -0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1589    0.0416   -0.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724   -0.1168   -2.5520 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0779   -0.8651   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6657   -1.8594    0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5615   -2.7002    1.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9101   -2.5254    1.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3471   -1.5394    0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4597   -0.7240   -0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2223   -0.4340   -0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3166    0.2407   -0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5909   -0.3332   -0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7746   -1.6015   -0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6833   -2.3068   -1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4379   -1.7327   -1.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1707    3.4996    2.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7363    5.1699    0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0425    4.4902   -1.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7844    2.0939   -2.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3895   -2.0086    0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072   -3.4700    2.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6254   -3.1706    1.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3973   -1.4082    0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    0.0660   -0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1987    1.2353    0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4655    0.2252   -0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7358   -2.0723   -0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8285   -3.3232   -1.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6111   -2.3395   -1.6288 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
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  8 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  7  2  1  0
 15 10  1  0
 21 16  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
  6 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
 20 34  1  0
 21 35  1  0
M  END

  Mrv1652306031608132D          

 21 23  0  0  0  0            999 V2000
   -3.4105    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    5.1414    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    4.5375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16 11  2  0  0  0  0
 16 12  1  0  0  0  0
 17 13  2  0  0  0  0
 18 14  2  0  0  0  0
 18 17  1  0  0  0  0
 19 15  1  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245082

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=CC=CC=C1C(Cl)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H14Cl2/c20-18-14-8-7-13-17(18)19(21,15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14H

> <INCHI_KEY>
JFLSOKIMYBSASW-UHFFFAOYSA-N

> <FORMULA>
C19H14Cl2

> <MOLECULAR_WEIGHT>
313.22

> <EXACT_MASS>
312.0472559

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
32.54704163989721

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-chloro-2-(chlorodiphenylmethyl)benzene

> <ALOGPS_LOGP>
6.07

> <JCHEM_LOGP>
6.597014599333334

> <ALOGPS_LOGS>
-7.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
91.1673

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-chloro-2-(chlorodiphenylmethyl)benzene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0245082
     RDKit          3D
2-Chlorotrityl chloride
 35 37  0  0  0  0  0  0  0  0999 V2000
   -0.2271    0.6987    2.1438 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1590    1.8531    0.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3093    3.1988    1.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221    4.1131    0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7965    3.7324   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463    2.4029   -1.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3315    1.4695   -0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1589    0.0416   -0.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724   -0.1168   -2.5520 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0779   -0.8651   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6657   -1.8594    0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5615   -2.7002    1.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9101   -2.5254    1.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3471   -1.5394    0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4597   -0.7240   -0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2223   -0.4340   -0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3166    0.2407   -0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5909   -0.3332   -0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7746   -1.6015   -0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6833   -2.3068   -1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4379   -1.7327   -1.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1707    3.4996    2.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7363    5.1699    0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0425    4.4902   -1.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7844    2.0939   -2.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3895   -2.0086    0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072   -3.4700    2.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6254   -3.1706    1.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3973   -1.4082    0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    0.0660   -0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1987    1.2353    0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4655    0.2252   -0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7358   -2.0723   -0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8285   -3.3232   -1.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6111   -2.3395   -1.6288 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
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  8 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  7  2  1  0
 15 10  1  0
 21 16  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
  6 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
 20 34  1  0
 21 35  1  0
M  END

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0      -6.366   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.746   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.596   5.596   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.596   8.264   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.413   3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.080   3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.104   5.596   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.874   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.056   5.596   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.056   8.264   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.413   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.080   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.564   5.596   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.104   8.264   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.286   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.746   5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.206   6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.564   8.264   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.746   6.930   0.000  0.00  0.00           C+0
HETATM   20 Cl   UNK     0      -0.206   9.597   0.000  0.00  0.00          Cl+0
HETATM   21 Cl   UNK     0      -1.746   8.470   0.000  0.00  0.00          Cl+0
CONECT    1    3    4                                                       
CONECT    2    5    6                                                       
CONECT    3    1    9                                                       
CONECT    4    1   10                                                       
CONECT    5    2   11                                                       
CONECT    6    2   12                                                       
CONECT    7    8   13                                                       
CONECT    8    7   14                                                       
CONECT    9    3   15                                                       
CONECT   10    4   15                                                       
CONECT   11    5   16                                                       
CONECT   12    6   16                                                       
CONECT   13    7   17                                                       
CONECT   14    8   18                                                       
CONECT   15    9   10   19                                                  
CONECT   16   11   12   19                                                  
CONECT   17   13   18   19                                                  
CONECT   18   14   17   20                                                  
CONECT   19   15   16   17   21                                             
CONECT   20   18                                                            
CONECT   21   19                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

COMPND    HMDB0245082
HETATM    1 CL1  UNL     1      -0.227   0.699   2.144  1.00  0.00          CL  
HETATM    2  C1  UNL     1       0.159   1.853   0.854  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.309   3.199   1.168  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.622   4.113   0.189  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.797   3.732  -1.128  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.646   2.403  -1.431  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.332   1.469  -0.458  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.159   0.042  -0.815  1.00  0.00           C  
HETATM    9 CL2  UNL     1       0.672  -0.117  -2.552  1.00  0.00          CL  
HETATM   10  C8  UNL     1       1.078  -0.865  -0.091  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.666  -1.859   0.760  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.562  -2.700   1.431  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.910  -2.525   1.233  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.347  -1.539   0.388  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.460  -0.724  -0.263  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.222  -0.434  -0.789  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.317   0.241  -0.357  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.591  -0.333  -0.385  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.775  -1.602  -0.852  1.00  0.00           C  
HETATM   20  C18 UNL     1      -2.683  -2.307  -1.296  1.00  0.00           C  
HETATM   21  C19 UNL     1      -1.438  -1.733  -1.264  1.00  0.00           C  
HETATM   22  H1  UNL     1       0.171   3.500   2.213  1.00  0.00           H  
HETATM   23  H2  UNL     1       0.736   5.170   0.458  1.00  0.00           H  
HETATM   24  H3  UNL     1       1.042   4.490  -1.862  1.00  0.00           H  
HETATM   25  H4  UNL     1       0.784   2.094  -2.479  1.00  0.00           H  
HETATM   26  H5  UNL     1      -0.389  -2.009   0.923  1.00  0.00           H  
HETATM   27  H6  UNL     1       1.207  -3.470   2.092  1.00  0.00           H  
HETATM   28  H7  UNL     1       3.625  -3.171   1.748  1.00  0.00           H  
HETATM   29  H8  UNL     1       4.397  -1.408   0.237  1.00  0.00           H  
HETATM   30  H9  UNL     1       2.800   0.066  -0.940  1.00  0.00           H  
HETATM   31  H10 UNL     1      -2.199   1.235   0.005  1.00  0.00           H  
HETATM   32  H11 UNL     1      -4.466   0.225  -0.031  1.00  0.00           H  
HETATM   33  H12 UNL     1      -4.736  -2.072  -0.887  1.00  0.00           H  
HETATM   34  H13 UNL     1      -2.829  -3.323  -1.671  1.00  0.00           H  
HETATM   35  H14 UNL     1      -0.611  -2.340  -1.629  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3    7
CONECT    3    4   22
CONECT    4    5    5   23
CONECT    5    6   24
CONECT    6    7    7   25
CONECT    7    8
CONECT    8    9   10   16
CONECT   10   11   11   15
CONECT   11   12   26
CONECT   12   13   13   27
CONECT   13   14   28
CONECT   14   15   15   29
CONECT   15   30
CONECT   16   17   17   21
CONECT   17   18   31
CONECT   18   19   19   32
CONECT   19   20   33
CONECT   20   21   21   34
CONECT   21   35
END

HMDB0245082
     RDKit          3D
2-Chlorotrityl chloride
 35 37  0  0  0  0  0  0  0  0999 V2000
   -0.2271    0.6987    2.1438 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1590    1.8531    0.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3093    3.1988    1.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221    4.1131    0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7965    3.7324   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463    2.4029   -1.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3315    1.4695   -0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1589    0.0416   -0.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724   -0.1168   -2.5520 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0779   -0.8651   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6657   -1.8594    0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5615   -2.7002    1.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9101   -2.5254    1.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3471   -1.5394    0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4597   -0.7240   -0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2223   -0.4340   -0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3166    0.2407   -0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5909   -0.3332   -0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7746   -1.6015   -0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6833   -2.3068   -1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4379   -1.7327   -1.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1707    3.4996    2.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7363    5.1699    0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0425    4.4902   -1.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7844    2.0939   -2.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3895   -2.0086    0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072   -3.4700    2.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6254   -3.1706    1.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3973   -1.4082    0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    0.0660   -0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1987    1.2353    0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4655    0.2252   -0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7358   -2.0723   -0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8285   -3.3232   -1.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6111   -2.3395   -1.6288 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
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  8 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  7  2  1  0
 15 10  1  0
 21 16  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
  6 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
 20 34  1  0
 21 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₁₄Cl₂

Average Molecular Weight

313.22

Monoisotopic Molecular Weight

312.0472559

IUPAC Name

1-chloro-2-(chlorodiphenylmethyl)benzene

Traditional Name

1-chloro-2-(chlorodiphenylmethyl)benzene

CAS Registry Number

Not Available

SMILES

ClC1=CC=CC=C1C(Cl)(C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C19H14Cl2/c20-18-14-8-7-13-17(18)19(21,15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14H

InChI Key

JFLSOKIMYBSASW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triphenyl compounds. These are aromatic compounds containing a triphenyl moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Triphenyl compounds

Sub Class

Not Available

Direct Parent

Triphenyl compounds

Alternative Parents

Substituents

Triphenyl compound
Halobenzene
Chlorobenzene
Monocyclic benzene moiety
Aryl halide
Aryl chloride
Hydrocarbon derivative
Organochloride
Organohalogen compound
Alkyl halide
Alkyl chloride
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)

Source

Exogenous

Exogenous (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	6.07	ALOGPS
logP	6.6	ChemAxon
logS	-7.4	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	91.17 m³·mol⁻¹	ChemAxon
Polarizability	32.55 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	167.118	30932474
DeepCCS	[M-H]-	164.76	30932474
DeepCCS	[M-2H]-	197.921	30932474
DeepCCS	[M+Na]+	173.211	30932474
AllCCS	[M+H]+	167.4	32859911
AllCCS	[M+H-H2O]+	163.9	32859911
AllCCS	[M+NH4]+	170.8	32859911
AllCCS	[M+Na]+	171.7	32859911
AllCCS	[M-H]-	157.6	32859911
AllCCS	[M+Na-2H]-	156.2	32859911
AllCCS	[M+HCOO]-	154.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Chlorotrityl chloride	ClC1=CC=CC=C1C(Cl)(C1=CC=CC=C1)C1=CC=CC=C1	3264.3	Standard polar	33892256
2-Chlorotrityl chloride	ClC1=CC=CC=C1C(Cl)(C1=CC=CC=C1)C1=CC=CC=C1	2294.0	Standard non polar	33892256
2-Chlorotrityl chloride	ClC1=CC=CC=C1C(Cl)(C1=CC=CC=C1)C1=CC=CC=C1	2292.0	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 - 2-Chlorotrityl chloride GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-3090000000-2aba6618a8414bd03c54	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chlorotrityl chloride 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 - 2-Chlorotrityl chloride 10V, Positive-QTOF	splash10-03di-0039000000-3bec81f2329bf183604b	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chlorotrityl chloride 20V, Positive-QTOF	splash10-03di-0049000000-19dcee16d65850d4cc97	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chlorotrityl chloride 40V, Positive-QTOF	splash10-0udi-3290000000-d8e8015cbb0df04d000d	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chlorotrityl chloride 10V, Negative-QTOF	splash10-03di-0009000000-3cf612197c8393a40991	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chlorotrityl chloride 20V, Negative-QTOF	splash10-03di-0009000000-00ed702eeae65697053f	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chlorotrityl chloride 40V, Negative-QTOF	splash10-03di-0019000000-06bf989cb4107e7941ee	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chlorotrityl chloride 10V, Positive-QTOF	splash10-03di-0009000000-1355d6dbbc9c467ef2fb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chlorotrityl chloride 20V, Positive-QTOF	splash10-03di-0009000000-1355d6dbbc9c467ef2fb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chlorotrityl chloride 40V, Positive-QTOF	splash10-0udi-0190000000-7a253db6fdc635ddd482	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chlorotrityl chloride 10V, Negative-QTOF	splash10-03di-0009000000-9cc92279fcc41da652ad	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chlorotrityl chloride 20V, Negative-QTOF	splash10-03di-0009000000-9cc92279fcc41da652ad	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chlorotrityl chloride 40V, Negative-QTOF	splash10-03di-0019000000-0c4ee9d190f2c20663e2	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

85300

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 2-Chlorotrityl chloride (HMDB0245082)

MOL for HMDB0245082 (2-Chlorotrityl chloride)

3D MOL for HMDB0245082 (2-Chlorotrityl chloride)

3D SDF for HMDB0245082 (2-Chlorotrityl chloride)

3D-SDF for HMDB0245082 (2-Chlorotrityl chloride)

PDB for HMDB0245082 (2-Chlorotrityl chloride)

3D PDB for HMDB0245082 (2-Chlorotrityl chloride)

SMILES for HMDB0245082 (2-Chlorotrityl chloride)

INCHI for HMDB0245082 (2-Chlorotrityl chloride)

Structure for HMDB0245082 (2-Chlorotrityl chloride)

3D Structure for HMDB0245082 (2-Chlorotrityl chloride)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra