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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 21:47:29 UTC

Update Date

2021-09-26 23:16:43 UTC

HMDB ID

HMDB0259279

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Tris(4-chlorophenyl)methanol

Description

tris(4-chlorophenyl)methanol 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 tris(4-chlorophenyl)methanol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tris(4-chlorophenyl)methanol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tris(4-chlorophenyl)methanol 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

HMDB0259279
     RDKit          3D
Tris(4-chlorophenyl)methanol
 36 38  0  0  0  0  0  0  0  0999 V2000
    0.1691   -0.5429    2.2330 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0933   -0.1822    0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9062   -1.0860    0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9507   -1.3640   -1.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9360   -2.2189   -1.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8765   -2.8037   -0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1180   -3.8851   -1.4052 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8079   -2.5110    0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8452   -1.6711    1.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4438   -0.3801    0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0618   -1.5931    0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3375   -1.8297    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0286   -0.8240   -0.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6679   -1.0871   -1.2376 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4162    0.4007   -0.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1183    0.6339   -0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3779    1.2182    0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1699    2.0582    1.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5930    3.3781    1.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2314    3.8883    0.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7653    5.5605    0.6047 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4484    3.0619   -0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0155    1.7432   -0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035   -0.0962    2.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2396   -0.9383   -1.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9772   -2.4412   -2.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5125   -2.9384    1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8391   -1.4739    2.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5298   -2.4173    0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889   -2.8100    0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9856    1.1736   -1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7104    1.6153   -0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3332    1.7407    2.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4080    4.0108    2.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9497    3.4663   -1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2132    1.1445   -1.2334 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
  2 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
  9  3  1  0
 16 10  1  0
 23 17  1  0
  1 24  1  0
  4 25  1  0
  5 26  1  0
  8 27  1  0
  9 28  1  0
 11 29  1  0
 12 30  1  0
 15 31  1  0
 16 32  1  0
 18 33  1  0
 19 34  1  0
 22 35  1  0
 23 36  1  0
M  END


  Mrv1652309112123472D          

 23 25  0  0  0  0            999 V2000
   -0.2211   -0.8250    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
   -0.9355   -2.0625    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
   -1.6500   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355    0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
  7 22  1  0  0  0  0
  3 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259279

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H13Cl3O/c20-16-7-1-13(2-8-16)19(23,14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,23H

> <INCHI_KEY>
BPFKTJMHOWDJKI-UHFFFAOYSA-N

> <FORMULA>
C19H13Cl3O

> <MOLECULAR_WEIGHT>
363.66

> <EXACT_MASS>
362.0031981

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
36.48577615005636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tris(4-chlorophenyl)methanol

> <ALOGPS_LOGP>
6.19

> <JCHEM_LOGP>
6.450512096

> <ALOGPS_LOGS>
-6.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.642512255313843

> <JCHEM_PKA_STRONGEST_BASIC>
-3.829965139525723

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
97.72590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.00e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tris(4-chlorophenyl)methanol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0259279
     RDKit          3D
Tris(4-chlorophenyl)methanol
 36 38  0  0  0  0  0  0  0  0999 V2000
    0.1691   -0.5429    2.2330 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0933   -0.1822    0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9062   -1.0860    0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9507   -1.3640   -1.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9360   -2.2189   -1.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8765   -2.8037   -0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1180   -3.8851   -1.4052 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8079   -2.5110    0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8452   -1.6711    1.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4438   -0.3801    0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0618   -1.5931    0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3375   -1.8297    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0286   -0.8240   -0.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6679   -1.0871   -1.2376 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4162    0.4007   -0.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1183    0.6339   -0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3779    1.2182    0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1699    2.0582    1.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5930    3.3781    1.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2314    3.8883    0.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7653    5.5605    0.6047 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4484    3.0619   -0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0155    1.7432   -0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035   -0.0962    2.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2396   -0.9383   -1.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9772   -2.4412   -2.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5125   -2.9384    1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8391   -1.4739    2.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5298   -2.4173    0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889   -2.8100    0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9856    1.1736   -1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7104    1.6153   -0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3332    1.7407    2.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4080    4.0108    2.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9497    3.4663   -1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2132    1.1445   -1.2334 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
  2 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
  9  3  1  0
 16 10  1  0
 23 17  1  0
  1 24  1  0
  4 25  1  0
  5 26  1  0
  8 27  1  0
  9 28  1  0
 11 29  1  0
 12 30  1  0
 15 31  1  0
 16 32  1  0
 18 33  1  0
 19 34  1  0
 22 35  1  0
 23 36  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -0.413  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.413  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.746  -3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.080  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.080  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.746  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.746   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   14 Cl   UNK     0       4.414   0.770   0.000  0.00  0.00          Cl+0
HETATM   15  C   UNK     0      -3.286   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.056  -0.564   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.596  -0.564   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.366   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.596   2.104   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.056   2.104   0.000  0.00  0.00           C+0
HETATM   21 Cl   UNK     0      -7.906   0.770   0.000  0.00  0.00          Cl+0
HETATM   22  O   UNK     0      -1.746   2.310   0.000  0.00  0.00           O+0
HETATM   23 Cl   UNK     0      -1.746  -5.390   0.000  0.00  0.00          Cl+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   23                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8   15   22                                             
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   11                                                            
CONECT   15    7   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   18                                                            
CONECT   22    7                                                            
CONECT   23    3                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0259279
HETATM    1  O1  UNL     1       0.169  -0.543   2.233  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.093  -0.182   0.850  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.906  -1.086   0.250  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.951  -1.364  -1.103  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.936  -2.219  -1.589  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.876  -2.804  -0.767  1.00  0.00           C  
HETATM    7 CL1  UNL     1      -4.118  -3.885  -1.405  1.00  0.00          CL  
HETATM    8  C6  UNL     1      -2.808  -2.511   0.565  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.845  -1.671   1.067  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.444  -0.380   0.332  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.062  -1.593   0.477  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.338  -1.830   0.010  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.029  -0.824  -0.625  1.00  0.00           C  
HETATM   14 CL2  UNL     1       5.668  -1.087  -1.238  1.00  0.00          CL  
HETATM   15  C12 UNL     1       3.416   0.401  -0.776  1.00  0.00           C  
HETATM   16  C13 UNL     1       2.118   0.634  -0.300  1.00  0.00           C  
HETATM   17  C14 UNL     1      -0.378   1.218   0.739  1.00  0.00           C  
HETATM   18  C15 UNL     1      -0.170   2.058   1.810  1.00  0.00           C  
HETATM   19  C16 UNL     1      -0.593   3.378   1.767  1.00  0.00           C  
HETATM   20  C17 UNL     1      -1.231   3.888   0.658  1.00  0.00           C  
HETATM   21 CL3  UNL     1      -1.765   5.561   0.605  1.00  0.00          CL  
HETATM   22  C18 UNL     1      -1.448   3.062  -0.425  1.00  0.00           C  
HETATM   23  C19 UNL     1      -1.015   1.743  -0.358  1.00  0.00           C  
HETATM   24  H1  UNL     1      -0.503  -0.096   2.767  1.00  0.00           H  
HETATM   25  H2  UNL     1      -0.240  -0.938  -1.762  1.00  0.00           H  
HETATM   26  H3  UNL     1      -1.977  -2.441  -2.647  1.00  0.00           H  
HETATM   27  H4  UNL     1      -3.513  -2.938   1.243  1.00  0.00           H  
HETATM   28  H5  UNL     1      -1.839  -1.474   2.143  1.00  0.00           H  
HETATM   29  H6  UNL     1       1.530  -2.417   0.983  1.00  0.00           H  
HETATM   30  H7  UNL     1       3.789  -2.810   0.148  1.00  0.00           H  
HETATM   31  H8  UNL     1       3.986   1.174  -1.280  1.00  0.00           H  
HETATM   32  H9  UNL     1       1.710   1.615  -0.457  1.00  0.00           H  
HETATM   33  H10 UNL     1       0.333   1.741   2.735  1.00  0.00           H  
HETATM   34  H11 UNL     1      -0.408   4.011   2.641  1.00  0.00           H  
HETATM   35  H12 UNL     1      -1.950   3.466  -1.294  1.00  0.00           H  
HETATM   36  H13 UNL     1      -1.213   1.145  -1.233  1.00  0.00           H  
CONECT    1    2   24
CONECT    2    3   10   17
CONECT    3    4    4    9
CONECT    4    5   25
CONECT    5    6    6   26
CONECT    6    7    8
CONECT    8    9    9   27
CONECT    9   28
CONECT   10   11   11   16
CONECT   11   12   29
CONECT   12   13   13   30
CONECT   13   14   15
CONECT   15   16   16   31
CONECT   16   32
CONECT   17   18   18   23
CONECT   18   19   33
CONECT   19   20   20   34
CONECT   20   21   22
CONECT   22   23   23   35
CONECT   23   36
END

HMDB0259279
     RDKit          3D
Tris(4-chlorophenyl)methanol
 36 38  0  0  0  0  0  0  0  0999 V2000
    0.1691   -0.5429    2.2330 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0933   -0.1822    0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9062   -1.0860    0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9507   -1.3640   -1.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9360   -2.2189   -1.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8765   -2.8037   -0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1180   -3.8851   -1.4052 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8079   -2.5110    0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8452   -1.6711    1.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4438   -0.3801    0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0618   -1.5931    0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3375   -1.8297    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0286   -0.8240   -0.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6679   -1.0871   -1.2376 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4162    0.4007   -0.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1183    0.6339   -0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3779    1.2182    0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1699    2.0582    1.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5930    3.3781    1.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2314    3.8883    0.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7653    5.5605    0.6047 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4484    3.0619   -0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0155    1.7432   -0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035   -0.0962    2.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2396   -0.9383   -1.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9772   -2.4412   -2.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5125   -2.9384    1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8391   -1.4739    2.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5298   -2.4173    0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889   -2.8100    0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9856    1.1736   -1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7104    1.6153   -0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3332    1.7407    2.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4080    4.0108    2.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9497    3.4663   -1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2132    1.1445   -1.2334 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
  2 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
  9  3  1  0
 16 10  1  0
 23 17  1  0
  1 24  1  0
  4 25  1  0
  5 26  1  0
  8 27  1  0
  9 28  1  0
 11 29  1  0
 12 30  1  0
 15 31  1  0
 16 32  1  0
 18 33  1  0
 19 34  1  0
 22 35  1  0
 23 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
TCPM Compound	MeSH

Chemical Formula

C₁₉H₁₃Cl₃O

Average Molecular Weight

363.66

Monoisotopic Molecular Weight

362.0031981

IUPAC Name

tris(4-chlorophenyl)methanol

Traditional Name

tris(4-chlorophenyl)methanol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C19H13Cl3O/c20-16-7-1-13(2-8-16)19(23,14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,23H

InChI Key

BPFKTJMHOWDJKI-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
Tertiary alcohol
Organic oxygen compound
Hydrocarbon derivative
Aromatic alcohol
Organooxygen compound
Organochloride
Organohalogen compound
Alcohol
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	6.19	ALOGPS
logP	6.45	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	12.64	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	97.73 m³·mol⁻¹	ChemAxon
Polarizability	36.49 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]+	182.483	30932474
DeepCCS	[M-H]-	180.125	30932474
DeepCCS	[M-2H]-	214.367	30932474
DeepCCS	[M+Na]+	189.637	30932474
AllCCS	[M+H]+	176.8	32859911
AllCCS	[M+H-H2O]+	173.6	32859911
AllCCS	[M+NH4]+	179.7	32859911
AllCCS	[M+Na]+	180.6	32859911
AllCCS	[M-H]-	158.8	32859911
AllCCS	[M+Na-2H]-	157.4	32859911
AllCCS	[M+HCOO]-	156.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tris(4-chlorophenyl)methanol	OC(C1=CC=C(Cl)C=C1)(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1	4110.1	Standard polar	33892256
Tris(4-chlorophenyl)methanol	OC(C1=CC=C(Cl)C=C1)(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1	3012.9	Standard non polar	33892256
Tris(4-chlorophenyl)methanol	OC(C1=CC=C(Cl)C=C1)(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1	2860.4	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 - Tris(4-chlorophenyl)methanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udv-7597000000-1dcd1c9e6be58c64fdf7	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tris(4-chlorophenyl)methanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tris(4-chlorophenyl)methanol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tris(4-chlorophenyl)methanol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	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

68855

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 Tris(4-chlorophenyl)methanol (HMDB0259279)

MOL for HMDB0259279 (Tris(4-chlorophenyl)methanol)

3D MOL for HMDB0259279 (Tris(4-chlorophenyl)methanol)

3D SDF for HMDB0259279 (Tris(4-chlorophenyl)methanol)

3D-SDF for HMDB0259279 (Tris(4-chlorophenyl)methanol)

PDB for HMDB0259279 (Tris(4-chlorophenyl)methanol)

3D PDB for HMDB0259279 (Tris(4-chlorophenyl)methanol)

SMILES for HMDB0259279 (Tris(4-chlorophenyl)methanol)

INCHI for HMDB0259279 (Tris(4-chlorophenyl)methanol)

Structure for HMDB0259279 (Tris(4-chlorophenyl)methanol)

3D Structure for HMDB0259279 (Tris(4-chlorophenyl)methanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra