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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:11:57 UTC

Update Date

2021-09-26 22:55:03 UTC

HMDB ID

HMDB0246163

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-O,4-O-Bis[(2S)-2-ethylhexyl] 2-O-[(2R)-2-ethylhexyl] benzene-1,2,4-tricarboxylate

Description

1-O,4-O-Bis[(2S)-2-ethylhexyl] 2-O-[(2R)-2-ethylhexyl] benzene-1,2,4-tricarboxylate, also known as tri-(2-ethylhexyl) trimellitate or TOTM, belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Based on a literature review very few articles have been published on 1-O,4-O-Bis[(2S)-2-ethylhexyl] 2-O-[(2R)-2-ethylhexyl] benzene-1,2,4-tricarboxylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-o,4-o-bis[(2s)-2-ethylhexyl] 2-o-[(2r)-2-ethylhexyl] benzene-1,2,4-tricarboxylate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-O,4-O-Bis[(2S)-2-ethylhexyl] 2-O-[(2R)-2-ethylhexyl] benzene-1,2,4-tricarboxylate 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


  Mrv1572004191603222D          

 39 39  0  0  0  0            999 V2000
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7171    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7171    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 20 19  2  0  0  0  0
 25 10  1  0  0  0  0
 25 16  1  0  0  0  0
 25 22  1  0  0  0  0
 26 11  1  0  0  0  0
 26 17  1  0  0  0  0
 26 23  1  0  0  0  0
 27 12  1  0  0  0  0
 27 18  1  0  0  0  0
 27 24  1  0  0  0  0
 28 19  1  0  0  0  0
 28 21  2  0  0  0  0
 29 20  1  0  0  0  0
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 33 30  1  0  0  0  0
 34 31  2  0  0  0  0
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 36 33  2  0  0  0  0
 37 22  1  0  0  0  0
 37 31  1  0  0  0  0
 38 23  1  0  0  0  0
 38 32  1  0  0  0  0
 39 24  1  0  0  0  0
 39 33  1  0  0  0  0
M  END

HMDB0246163
     RDKit          3D
1-O,4-O-Bis[(2S)-2-ethylhexyl] 2-O-[(2R)-2-ethylhexyl] benzene-1,2,4-tricarbo...
 93 93  0  0  0  0  0  0  0  0999 V2000
    6.9057   -0.4182    3.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8875   -0.0293   -1.8317 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6464   -0.6025   -1.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1572004191603222D          

 39 39  0  0  0  0            999 V2000
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7171    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
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 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
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 20 19  2  0  0  0  0
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 25 16  1  0  0  0  0
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 26 23  1  0  0  0  0
 27 12  1  0  0  0  0
 27 18  1  0  0  0  0
 27 24  1  0  0  0  0
 28 19  1  0  0  0  0
 28 21  2  0  0  0  0
 29 20  1  0  0  0  0
 30 21  1  0  0  0  0
 30 29  2  0  0  0  0
 31 28  1  0  0  0  0
 32 29  1  0  0  0  0
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 34 31  2  0  0  0  0
 35 32  2  0  0  0  0
 36 33  2  0  0  0  0
 37 22  1  0  0  0  0
 37 31  1  0  0  0  0
 38 23  1  0  0  0  0
 38 32  1  0  0  0  0
 39 24  1  0  0  0  0
 39 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246163

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC(CC)COC(=O)C1=CC(C(=O)OCC(CC)CCCC)=C(C=C1)C(=O)OCC(CC)CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C33H54O6/c1-7-13-16-25(10-4)22-37-31(34)28-19-20-29(32(35)38-23-26(11-5)17-14-8-2)30(21-28)33(36)39-24-27(12-6)18-15-9-3/h19-21,25-27H,7-18,22-24H2,1-6H3

> <INCHI_KEY>
KRADHMIOFJQKEZ-UHFFFAOYSA-N

> <FORMULA>
C33H54O6

> <MOLECULAR_WEIGHT>
546.789

> <EXACT_MASS>
546.392039459

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
67.80135543306733

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4-tris(2-ethylhexyl) benzene-1,2,4-tricarboxylate

> <ALOGPS_LOGP>
8.46

> <JCHEM_LOGP>
11.051410216

> <ALOGPS_LOGS>
-7.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.471262213162618

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
158.57850000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.18e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4-tris(2-ethylhexyl) benzene-1,2,4-tricarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246163
     RDKit          3D
1-O,4-O-Bis[(2S)-2-ethylhexyl] 2-O-[(2R)-2-ethylhexyl] benzene-1,2,4-tricarbo...
 93 93  0  0  0  0  0  0  0  0999 V2000
    6.9057   -0.4182    3.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6953   -2.0477    1.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4725   -1.0008    0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6579   -2.4187   -1.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8711   -1.5272   -1.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8875   -0.0293   -1.8317 O   0  0  0  0  0  0  0  0  0  0  0  0
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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      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.007  11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.339  13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.674  10.780   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.673  13.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.340  11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.006  10.780   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.005   6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.005   8.470   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.339  10.780   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.673  11.550   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.672   6.160   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.672   9.240   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.338   8.470   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.672  10.780   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.004   9.240   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      20.005   3.850   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      17.338  11.550   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      16.004  10.780   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      17.338   3.850   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      20.005  11.550   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      14.670   8.470   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4   10                                                            
CONECT    5   11                                                            
CONECT    6   12                                                            
CONECT    7    1   13                                                       
CONECT    8    2   14                                                       
CONECT    9    3   15                                                       
CONECT   10    4   25                                                       
CONECT   11    5   26                                                       
CONECT   12    6   27                                                       
CONECT   13    7   16                                                       
CONECT   14    8   17                                                       
CONECT   15    9   18                                                       
CONECT   16   13   25                                                       
CONECT   17   14   26                                                       
CONECT   18   15   27                                                       
CONECT   19   20   28                                                       
CONECT   20   19   29                                                       
CONECT   21   28   30                                                       
CONECT   22   25   37                                                       
CONECT   23   26   38                                                       
CONECT   24   27   39                                                       
CONECT   25   10   16   22                                                  
CONECT   26   11   17   23                                                  
CONECT   27   12   18   24                                                  
CONECT   28   19   21   31                                                  
CONECT   29   20   30   32                                                  
CONECT   30   21   29   33                                                  
CONECT   31   28   34   37                                                  
CONECT   32   29   35   38                                                  
CONECT   33   30   36   39                                                  
CONECT   34   31                                                            
CONECT   35   32                                                            
CONECT   36   33                                                            
CONECT   37   22   31                                                       
CONECT   38   23   32                                                       
CONECT   39   24   33                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   78    0
END

COMPND    HMDB0246163
HETATM    1  C1  UNL     1       6.906  -0.418   3.045  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.774  -1.404   2.965  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.695  -2.048   1.583  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.472  -1.001   0.516  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.392  -1.666  -0.815  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.658  -2.419  -1.146  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.871  -1.527  -1.182  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.105  -0.726  -1.950  1.00  0.00           C  
HETATM    9  O1  UNL     1       3.888  -0.029  -1.832  1.00  0.00           O  
HETATM   10  C9  UNL     1       2.646  -0.602  -1.760  1.00  0.00           C  
HETATM   11  O2  UNL     1       2.557  -1.855  -1.800  1.00  0.00           O  
HETATM   12  C10 UNL     1       1.418   0.184  -1.639  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.434   1.559  -1.589  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.262   2.266  -1.477  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.995   1.648  -1.407  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.189   2.504  -1.265  1.00  0.00           C  
HETATM   17  O3  UNL     1      -3.348   2.084  -1.146  1.00  0.00           O  
HETATM   18  O4  UNL     1      -2.044   3.863  -1.264  1.00  0.00           O  
HETATM   19  C15 UNL     1      -2.907   4.896  -1.133  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.410   5.176   0.237  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.185   5.509   1.133  1.00  0.00           C  
HETATM   22  C18 UNL     1      -1.452   6.716   0.591  1.00  0.00           C  
HETATM   23  C19 UNL     1      -4.192   4.086   0.836  1.00  0.00           C  
HETATM   24  C20 UNL     1      -4.729   4.426   2.224  1.00  0.00           C  
HETATM   25  C21 UNL     1      -5.622   5.611   2.254  1.00  0.00           C  
HETATM   26  C22 UNL     1      -6.851   5.468   1.396  1.00  0.00           C  
HETATM   27  C23 UNL     1      -1.024   0.289  -1.456  1.00  0.00           C  
HETATM   28  C24 UNL     1      -2.251  -0.465  -1.417  1.00  0.00           C  
HETATM   29  O5  UNL     1      -3.414  -0.070  -1.352  1.00  0.00           O  
HETATM   30  O6  UNL     1      -2.138  -1.873  -1.459  1.00  0.00           O  
HETATM   31  C25 UNL     1      -3.321  -2.661  -1.423  1.00  0.00           C  
HETATM   32  C26 UNL     1      -2.996  -4.124  -1.473  1.00  0.00           C  
HETATM   33  C27 UNL     1      -2.250  -4.380  -2.770  1.00  0.00           C  
HETATM   34  C28 UNL     1      -1.872  -5.826  -2.924  1.00  0.00           C  
HETATM   35  C29 UNL     1      -2.194  -4.598  -0.285  1.00  0.00           C  
HETATM   36  C30 UNL     1      -2.891  -4.394   1.017  1.00  0.00           C  
HETATM   37  C31 UNL     1      -2.058  -4.887   2.194  1.00  0.00           C  
HETATM   38  C32 UNL     1      -0.742  -4.190   2.310  1.00  0.00           C  
HETATM   39  C33 UNL     1       0.188  -0.414  -1.570  1.00  0.00           C  
HETATM   40  H1  UNL     1       7.318  -0.328   4.077  1.00  0.00           H  
HETATM   41  H2  UNL     1       6.521   0.582   2.727  1.00  0.00           H  
HETATM   42  H3  UNL     1       7.742  -0.734   2.394  1.00  0.00           H  
HETATM   43  H4  UNL     1       6.011  -2.228   3.677  1.00  0.00           H  
HETATM   44  H5  UNL     1       4.801  -0.985   3.243  1.00  0.00           H  
HETATM   45  H6  UNL     1       4.831  -2.732   1.566  1.00  0.00           H  
HETATM   46  H7  UNL     1       6.666  -2.559   1.366  1.00  0.00           H  
HETATM   47  H8  UNL     1       4.591  -0.363   0.739  1.00  0.00           H  
HETATM   48  H9  UNL     1       6.348  -0.304   0.591  1.00  0.00           H  
HETATM   49  H10 UNL     1       4.573  -2.424  -0.780  1.00  0.00           H  
HETATM   50  H11 UNL     1       6.796  -3.312  -0.490  1.00  0.00           H  
HETATM   51  H12 UNL     1       6.496  -2.802  -2.195  1.00  0.00           H  
HETATM   52  H13 UNL     1       8.476  -1.676  -2.100  1.00  0.00           H  
HETATM   53  H14 UNL     1       8.550  -1.800  -0.332  1.00  0.00           H  
HETATM   54  H15 UNL     1       7.555  -0.492  -1.031  1.00  0.00           H  
HETATM   55  H16 UNL     1       5.120  -1.359  -2.886  1.00  0.00           H  
HETATM   56  H17 UNL     1       5.895   0.037  -2.081  1.00  0.00           H  
HETATM   57  H18 UNL     1       2.393   2.051  -1.641  1.00  0.00           H  
HETATM   58  H19 UNL     1       0.266   3.360  -1.436  1.00  0.00           H  
HETATM   59  H20 UNL     1      -2.539   5.842  -1.631  1.00  0.00           H  
HETATM   60  H21 UNL     1      -3.809   4.655  -1.821  1.00  0.00           H  
HETATM   61  H22 UNL     1      -3.973   6.147   0.166  1.00  0.00           H  
HETATM   62  H23 UNL     1      -1.475   4.667   1.152  1.00  0.00           H  
HETATM   63  H24 UNL     1      -2.513   5.691   2.174  1.00  0.00           H  
HETATM   64  H25 UNL     1      -1.269   7.411   1.446  1.00  0.00           H  
HETATM   65  H26 UNL     1      -1.952   7.210  -0.242  1.00  0.00           H  
HETATM   66  H27 UNL     1      -0.417   6.433   0.242  1.00  0.00           H  
HETATM   67  H28 UNL     1      -4.999   3.663   0.248  1.00  0.00           H  
HETATM   68  H29 UNL     1      -3.456   3.251   1.077  1.00  0.00           H  
HETATM   69  H30 UNL     1      -3.938   4.513   2.962  1.00  0.00           H  
HETATM   70  H31 UNL     1      -5.351   3.538   2.535  1.00  0.00           H  
HETATM   71  H32 UNL     1      -5.060   6.560   2.017  1.00  0.00           H  
HETATM   72  H33 UNL     1      -5.962   5.739   3.302  1.00  0.00           H  
HETATM   73  H34 UNL     1      -7.755   5.900   1.897  1.00  0.00           H  
HETATM   74  H35 UNL     1      -6.698   6.117   0.494  1.00  0.00           H  
HETATM   75  H36 UNL     1      -7.100   4.435   1.132  1.00  0.00           H  
HETATM   76  H37 UNL     1      -4.005  -2.367  -2.244  1.00  0.00           H  
HETATM   77  H38 UNL     1      -3.838  -2.423  -0.475  1.00  0.00           H  
HETATM   78  H39 UNL     1      -3.940  -4.718  -1.470  1.00  0.00           H  
HETATM   79  H40 UNL     1      -1.300  -3.790  -2.729  1.00  0.00           H  
HETATM   80  H41 UNL     1      -2.908  -4.053  -3.602  1.00  0.00           H  
HETATM   81  H42 UNL     1      -1.498  -5.956  -3.968  1.00  0.00           H  
HETATM   82  H43 UNL     1      -1.011  -6.066  -2.261  1.00  0.00           H  
HETATM   83  H44 UNL     1      -2.723  -6.514  -2.757  1.00  0.00           H  
HETATM   84  H45 UNL     1      -2.048  -5.702  -0.438  1.00  0.00           H  
HETATM   85  H46 UNL     1      -1.157  -4.172  -0.292  1.00  0.00           H  
HETATM   86  H47 UNL     1      -3.827  -4.984   1.024  1.00  0.00           H  
HETATM   87  H48 UNL     1      -3.098  -3.313   1.178  1.00  0.00           H  
HETATM   88  H49 UNL     1      -1.945  -5.994   2.102  1.00  0.00           H  
HETATM   89  H50 UNL     1      -2.657  -4.693   3.101  1.00  0.00           H  
HETATM   90  H51 UNL     1      -0.617  -3.735   3.335  1.00  0.00           H  
HETATM   91  H52 UNL     1      -0.553  -3.440   1.517  1.00  0.00           H  
HETATM   92  H53 UNL     1       0.061  -4.975   2.266  1.00  0.00           H  
HETATM   93  H54 UNL     1       0.192  -1.515  -1.611  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3   43   44
CONECT    3    4   45   46
CONECT    4    5   47   48
CONECT    5    6    8   49
CONECT    6    7   50   51
CONECT    7   52   53   54
CONECT    8    9   55   56
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   13   39
CONECT   13   14   57
CONECT   14   15   15   58
CONECT   15   16   27
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   59   60
CONECT   20   21   23   61
CONECT   21   22   62   63
CONECT   22   64   65   66
CONECT   23   24   67   68
CONECT   24   25   69   70
CONECT   25   26   71   72
CONECT   26   73   74   75
CONECT   27   28   39   39
CONECT   28   29   29   30
CONECT   30   31
CONECT   31   32   76   77
CONECT   32   33   35   78
CONECT   33   34   79   80
CONECT   34   81   82   83
CONECT   35   36   84   85
CONECT   36   37   86   87
CONECT   37   38   88   89
CONECT   38   90   91   92
CONECT   39   93
END

HMDB0246163
     RDKit          3D
1-O,4-O-Bis[(2S)-2-ethylhexyl] 2-O-[(2R)-2-ethylhexyl] benzene-1,2,4-tricarbo...
 93 93  0  0  0  0  0  0  0  0999 V2000
    6.9057   -0.4182    3.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7740   -1.4045    2.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6953   -2.0477    1.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4725   -1.0008    0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3915   -1.6663   -0.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6579   -2.4187   -1.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8711   -1.5272   -1.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1055   -0.7260   -1.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8875   -0.0293   -1.8317 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6464   -0.6025   -1.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5571   -1.8545   -1.8004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4178    0.1841   -1.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4344    1.5589   -1.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2624    2.2660   -1.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9949    1.6482   -1.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1890    2.5036   -1.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3485    2.0836   -1.1458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0445    3.8631   -1.2639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9069    4.8962   -1.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4104    5.1762    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1849    5.5085    1.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4519    6.7155    0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1919    4.0859    0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7285    4.4263    2.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6221    5.6114    2.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8508    5.4682    1.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241    0.2886   -1.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512   -0.4653   -1.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4140   -0.0704   -1.3521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1381   -1.8735   -1.4589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3208   -2.6608   -1.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9955   -4.1243   -1.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2498   -4.3803   -2.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8720   -5.8259   -2.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1942   -4.5985   -0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8910   -4.3937    1.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0584   -4.8872    2.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421   -4.1905    2.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1877   -0.4136   -1.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3178   -0.3281    4.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5206    0.5825    2.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7424   -0.7336    2.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0107   -2.2285    3.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8012   -0.9853    3.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8306   -2.7321    1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6659   -2.5594    1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5910   -0.3628    0.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3484   -0.3040    0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5731   -2.4238   -0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7955   -3.3122   -0.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4964   -2.8023   -2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759   -1.6762   -2.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5502   -1.8002   -0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5547   -0.4925   -1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1196   -1.3586   -2.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4563    3.2511    1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9377    4.5132    2.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3507    3.5380    2.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0603    6.5602    2.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9620    5.7393    3.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7554    5.8995    1.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6977    6.1172    0.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0998    4.4353    1.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0050   -2.3672   -2.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8379   -2.4227   -0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9404   -4.7181   -1.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2997   -3.7896   -2.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9076   -4.0529   -3.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4979   -5.9557   -3.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0114   -6.0659   -2.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7233   -6.5138   -2.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0480   -5.7021   -0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1568   -4.1720   -0.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8273   -4.9842    1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0976   -3.3134    1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9452   -5.9936    2.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6573   -4.6935    3.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6171   -3.7346    3.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5532   -3.4401    1.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0606   -4.9749    2.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1923   -1.5149   -1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-O,4-O-Bis[(2S)-2-ethylhexyl] 2-O-[(2R)-2-ethylhexyl] benzene-1,2,4-tricarboxylic acid	Generator
1,2,4-Tris(2-ethylhexyl) benzene-1,2,4-tricarboxylic acid	HMDB
Tri-N-octyl trimellitate	HMDB
TOTM	HMDB
Trioctyl trimellitate	HMDB
Kodaflex totm	MeSH
TEHM	MeSH
Tri-(2-ethylhexyl) trimellitate	MeSH
Tri-(2-ethylhexyl)trimellitate	MeSH
Tris(2-ethylhexyl)trimellitate	MeSH

Chemical Formula

C₃₃H₅₄O₆

Average Molecular Weight

546.789

Monoisotopic Molecular Weight

546.392039459

IUPAC Name

1,2,4-tris(2-ethylhexyl) benzene-1,2,4-tricarboxylate

Traditional Name

1,2,4-tris(2-ethylhexyl) benzene-1,2,4-tricarboxylate

CAS Registry Number

Not Available

SMILES

CCCCC(CC)COC(=O)C1=CC(C(=O)OCC(CC)CCCC)=C(C=C1)C(=O)OCC(CC)CCCC

InChI Identifier

InChI=1S/C33H54O6/c1-7-13-16-25(10-4)22-37-31(34)28-19-20-29(32(35)38-23-26(11-5)17-14-8-2)30(21-28)33(36)39-24-27(12-6)18-15-9-3/h19-21,25-27H,7-18,22-24H2,1-6H3

InChI Key

KRADHMIOFJQKEZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzoate ester
Tricarboxylic acid or derivatives
Benzoyl
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen 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	8.46	ALOGPS
logP	11.05	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Basic)	-6.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	158.58 m³·mol⁻¹	ChemAxon
Polarizability	67.8 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	238.207	30932474
DeepCCS	[M-H]-	235.84	30932474
DeepCCS	[M-2H]-	268.725	30932474
DeepCCS	[M+Na]+	244.53	30932474
AllCCS	[M+H]+	239.0	32859911
AllCCS	[M+H-H2O]+	238.0	32859911
AllCCS	[M+NH4]+	239.9	32859911
AllCCS	[M+Na]+	240.1	32859911
AllCCS	[M-H]-	210.0	32859911
AllCCS	[M+Na-2H]-	213.4	32859911
AllCCS	[M+HCOO]-	217.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-O,4-O-Bis[(2S)-2-ethylhexyl] 2-O-[(2R)-2-ethylhexyl] benzene-1,2,4-tricarboxylate	CCCCC(CC)COC(=O)C1=CC(C(=O)OCC(CC)CCCC)=C(C=C1)C(=O)OCC(CC)CCCC	4572.0	Standard polar	33892256
1-O,4-O-Bis[(2S)-2-ethylhexyl] 2-O-[(2R)-2-ethylhexyl] benzene-1,2,4-tricarboxylate	CCCCC(CC)COC(=O)C1=CC(C(=O)OCC(CC)CCCC)=C(C=C1)C(=O)OCC(CC)CCCC	3618.7	Standard non polar	33892256
1-O,4-O-Bis[(2S)-2-ethylhexyl] 2-O-[(2R)-2-ethylhexyl] benzene-1,2,4-tricarboxylate	CCCCC(CC)COC(=O)C1=CC(C(=O)OCC(CC)CCCC)=C(C=C1)C(=O)OCC(CC)CCCC	3516.7	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O,4-O-Bis[(2S)-2-ethylhexyl] 2-O-[(2R)-2-ethylhexyl] benzene-1,2,4-tricarboxylate 10V, Positive-QTOF	splash10-03xs-0901780000-44c27d1240f9eb6ccf6d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O,4-O-Bis[(2S)-2-ethylhexyl] 2-O-[(2R)-2-ethylhexyl] benzene-1,2,4-tricarboxylate 20V, Positive-QTOF	splash10-03di-4922320000-3a3a16cf0c1ad9d5af75	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O,4-O-Bis[(2S)-2-ethylhexyl] 2-O-[(2R)-2-ethylhexyl] benzene-1,2,4-tricarboxylate 40V, Positive-QTOF	splash10-0bu0-5491400000-87546293630d2828a15b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O,4-O-Bis[(2S)-2-ethylhexyl] 2-O-[(2R)-2-ethylhexyl] benzene-1,2,4-tricarboxylate 10V, Negative-QTOF	splash10-0002-0113790000-7db6c557c8373081a5fc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O,4-O-Bis[(2S)-2-ethylhexyl] 2-O-[(2R)-2-ethylhexyl] benzene-1,2,4-tricarboxylate 20V, Negative-QTOF	splash10-0fv0-0169820000-3802bd5d98c01aee8940	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O,4-O-Bis[(2S)-2-ethylhexyl] 2-O-[(2R)-2-ethylhexyl] benzene-1,2,4-tricarboxylate 40V, Negative-QTOF	splash10-005a-3098200000-219d881f01ff3edfc8ab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O,4-O-Bis[(2S)-2-ethylhexyl] 2-O-[(2R)-2-ethylhexyl] benzene-1,2,4-tricarboxylate 10V, Positive-QTOF	splash10-00kk-8305980000-f6f77ebae73b131cfb1d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O,4-O-Bis[(2S)-2-ethylhexyl] 2-O-[(2R)-2-ethylhexyl] benzene-1,2,4-tricarboxylate 20V, Positive-QTOF	splash10-0a4j-5105940000-272ef626feef94fadfb0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O,4-O-Bis[(2S)-2-ethylhexyl] 2-O-[(2R)-2-ethylhexyl] benzene-1,2,4-tricarboxylate 40V, Positive-QTOF	splash10-0a4i-9000000000-052f6bda8609902a7f33	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O,4-O-Bis[(2S)-2-ethylhexyl] 2-O-[(2R)-2-ethylhexyl] benzene-1,2,4-tricarboxylate 10V, Negative-QTOF	splash10-0002-0000090000-ba7aed4a5e0eb897cfc3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O,4-O-Bis[(2S)-2-ethylhexyl] 2-O-[(2R)-2-ethylhexyl] benzene-1,2,4-tricarboxylate 20V, Negative-QTOF	splash10-029b-2446790000-5dec3247b6fb16356ea9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O,4-O-Bis[(2S)-2-ethylhexyl] 2-O-[(2R)-2-ethylhexyl] benzene-1,2,4-tricarboxylate 40V, Negative-QTOF	splash10-004i-0189300000-44f0587b24afdd4c6ddf	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

17681

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18725

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 1-O,4-O-Bis[(2S)-2-ethylhexyl] 2-O-[(2R)-2-ethylhexyl] benzene-1,2,4-tricarboxylate (HMDB0246163)

MOL for HMDB0246163 (1-O,4-O-Bis[(2S)-2-ethylhexyl] 2-O-[(2R)-2-ethylhexyl] benzene-1,2,4-tricarboxylate)

3D MOL for HMDB0246163 (1-O,4-O-Bis[(2S)-2-ethylhexyl] 2-O-[(2R)-2-ethylhexyl] benzene-1,2,4-tricarboxylate)

3D SDF for HMDB0246163 (1-O,4-O-Bis[(2S)-2-ethylhexyl] 2-O-[(2R)-2-ethylhexyl] benzene-1,2,4-tricarboxylate)

3D-SDF for HMDB0246163 (1-O,4-O-Bis[(2S)-2-ethylhexyl] 2-O-[(2R)-2-ethylhexyl] benzene-1,2,4-tricarboxylate)

PDB for HMDB0246163 (1-O,4-O-Bis[(2S)-2-ethylhexyl] 2-O-[(2R)-2-ethylhexyl] benzene-1,2,4-tricarboxylate)

3D PDB for HMDB0246163 (1-O,4-O-Bis[(2S)-2-ethylhexyl] 2-O-[(2R)-2-ethylhexyl] benzene-1,2,4-tricarboxylate)

SMILES for HMDB0246163 (1-O,4-O-Bis[(2S)-2-ethylhexyl] 2-O-[(2R)-2-ethylhexyl] benzene-1,2,4-tricarboxylate)

INCHI for HMDB0246163 (1-O,4-O-Bis[(2S)-2-ethylhexyl] 2-O-[(2R)-2-ethylhexyl] benzene-1,2,4-tricarboxylate)

Structure for HMDB0246163 (1-O,4-O-Bis[(2S)-2-ethylhexyl] 2-O-[(2R)-2-ethylhexyl] benzene-1,2,4-tricarboxylate)

3D Structure for HMDB0246163 (1-O,4-O-Bis[(2S)-2-ethylhexyl] 2-O-[(2R)-2-ethylhexyl] benzene-1,2,4-tricarboxylate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra