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Showing metabocard for 1,2,4,5-Tetramethylbenzene (HMDB0244147)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:19:57 UTC
Update Date2021-09-26 22:51:42 UTC
HMDB IDHMDB0244147
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,2,4,5-Tetramethylbenzene
Description1,2,4,5-tetramethylbenzene, also known as 2,5-dimethyl-p-xylene or durol, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. 1,2,4,5-tetramethylbenzene is a sweet and rancid tasting compound. 1,2,4,5-tetramethylbenzene has been detected, but not quantified in, sweet cherries (Prunus avium). This could make 1,2,4,5-tetramethylbenzene a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 1,2,4,5-tetramethylbenzene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,2,4,5-tetramethylbenzene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,2,4,5-Tetramethylbenzene is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0244147 (1,2,4,5-Tetramethylbenzene)

7269
  Mrv1652303202019012D          

 24 24  0  0  0  0            999 V2000
    3.0790    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    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
    4.5080   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.6683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215   -0.6683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5905    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.1615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5675    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058    1.2680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    1.0808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943    0.3821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2522   -1.2680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.0808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7637   -0.3821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5675   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.1615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5905   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
Download

3D MOL for HMDB0244147 (1,2,4,5-Tetramethylbenzene)

HMDB0244147
     RDKit          3D
1,2,4,5-Tetramethylbenzene
 24 24  0  0  0  0  0  0  0  0999 V2000
    2.3291   -1.6191    0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1442   -0.7886    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1220   -1.3364    0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2323   -0.5650    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5920   -1.1693    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1341    0.7799   -0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3450    1.5938   -0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1288    1.3340   -0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2453    0.5551   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026    1.1638   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1230   -2.3318    1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5988   -2.2984   -0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1977   -1.0247    0.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1873   -2.3965    0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1802   -0.6830   -0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5369   -2.2546   -0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0872   -0.9689    0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2054    1.3082    0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1372    2.6753   -0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    1.5730   -1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2324    2.3764   -0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3442    0.4903   -0.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5396    2.0476   -0.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8849    1.5390    0.9965 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  1  0
  4  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  5 15  1  0
  5 16  1  0
  5 17  1  0
  7 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
M  END
Download

3D SDF for HMDB0244147 (1,2,4,5-Tetramethylbenzene)

7269
  Mrv1652303202019012D          

 24 24  0  0  0  0            999 V2000
    3.0790    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    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
    4.5080   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.6683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215   -0.6683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5905    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.1615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5675    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058    1.2680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    1.0808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943    0.3821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2522   -1.2680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.0808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7637   -0.3821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5675   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.1615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5905   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244147

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C1=C(C(=C([H])C(=C1C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C10H14/c1-7-5-9(3)10(4)6-8(7)2/h5-6H,1-4H3

> <INCHI_KEY>
SQNZJJAZBFDUTD-UHFFFAOYSA-N

> <FORMULA>
C10H14

> <MOLECULAR_WEIGHT>
134.222

> <EXACT_MASS>
134.109550451

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
17.154821923594206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4,5-tetramethylbenzene

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
4.026931373333333

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
46.2228

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
durene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0244147 (1,2,4,5-Tetramethylbenzene)

HMDB0244147
     RDKit          3D
1,2,4,5-Tetramethylbenzene
 24 24  0  0  0  0  0  0  0  0999 V2000
    2.3291   -1.6191    0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1442   -0.7886    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1220   -1.3364    0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2323   -0.5650    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5920   -1.1693    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1341    0.7799   -0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3450    1.5938   -0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1288    1.3340   -0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2453    0.5551   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026    1.1638   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1230   -2.3318    1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5988   -2.2984   -0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1977   -1.0247    0.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1873   -2.3965    0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1802   -0.6830   -0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5369   -2.2546   -0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0872   -0.9689    0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2054    1.3082    0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1372    2.6753   -0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    1.5730   -1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2324    2.3764   -0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3442    0.4903   -0.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5396    2.0476   -0.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8849    1.5390    0.9965 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  1  0
  4  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  5 15  1  0
  5 16  1  0
  5 17  1  0
  7 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
M  END
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PDB for HMDB0244147 (1,2,4,5-Tetramethylbenzene)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 7269                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0       5.747   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.081  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.747  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.081   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.414  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.747   3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.080   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.415  -1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.747  -3.080   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0       7.908   1.247   0.000  0.00  0.00           H+0
HETATM   12  H   UNK     0       3.587  -1.247   0.000  0.00  0.00           H+0
HETATM   13  H   UNK     0       6.702   3.080   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0       5.747   4.035   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0       4.793   3.080   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       3.557   2.367   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0       2.253   2.017   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0       2.603   0.713   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0       7.937  -2.367   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0       9.242  -2.017   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0       8.892  -0.713   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0       4.793  -3.080   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0       5.747  -4.035   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0       6.702  -3.080   0.000  0.00  0.00           H+0
CONECT    1    2    5    7                                                  
CONECT    2    1    6    8                                                  
CONECT    3    4    5    9                                                  
CONECT    4    3    6   10                                                  
CONECT    5    1    3   11                                                  
CONECT    6    2    4   12                                                  
CONECT    7    1   13   14   15                                             
CONECT    8    2   16   17   18                                             
CONECT    9    3   19   20   21                                             
CONECT   10    4   22   23   24                                             
CONECT   11    5                                                            
CONECT   12    6                                                            
CONECT   13    7                                                            
CONECT   14    7                                                            
CONECT   15    7                                                            
CONECT   16    8                                                            
CONECT   17    8                                                            
CONECT   18    8                                                            
CONECT   19    9                                                            
CONECT   20    9                                                            
CONECT   21    9                                                            
CONECT   22   10                                                            
CONECT   23   10                                                            
CONECT   24   10                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END
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3D PDB for HMDB0244147 (1,2,4,5-Tetramethylbenzene)

COMPND    HMDB0244147
HETATM    1  C1  UNL     1       2.329  -1.619   0.579  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.144  -0.789   0.283  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.122  -1.336   0.285  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.232  -0.565   0.008  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.592  -1.169   0.014  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.134   0.780  -0.282  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.345   1.594  -0.577  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.129   1.334  -0.286  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.245   0.555  -0.007  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.603   1.164  -0.014  1.00  0.00           C  
HETATM   11  H1  UNL     1       2.123  -2.332   1.431  1.00  0.00           H  
HETATM   12  H2  UNL     1       2.599  -2.298  -0.276  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.198  -1.025   0.904  1.00  0.00           H  
HETATM   14  H4  UNL     1      -0.187  -2.397   0.515  1.00  0.00           H  
HETATM   15  H5  UNL     1      -3.180  -0.683  -0.786  1.00  0.00           H  
HETATM   16  H6  UNL     1      -2.537  -2.255  -0.191  1.00  0.00           H  
HETATM   17  H7  UNL     1      -3.087  -0.969   0.972  1.00  0.00           H  
HETATM   18  H8  UNL     1      -3.205   1.308   0.082  1.00  0.00           H  
HETATM   19  H9  UNL     1      -2.137   2.675  -0.327  1.00  0.00           H  
HETATM   20  H10 UNL     1      -2.611   1.573  -1.652  1.00  0.00           H  
HETATM   21  H11 UNL     1       0.232   2.376  -0.508  1.00  0.00           H  
HETATM   22  H12 UNL     1       3.344   0.490  -0.454  1.00  0.00           H  
HETATM   23  H13 UNL     1       2.540   2.048  -0.712  1.00  0.00           H  
HETATM   24  H14 UNL     1       2.885   1.539   0.997  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3    9
CONECT    3    4   14
CONECT    4    5    6    6
CONECT    5   15   16   17
CONECT    6    7    8
CONECT    7   18   19   20
CONECT    8    9    9   21
CONECT    9   10
CONECT   10   22   23   24
END
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SMILES for HMDB0244147 (1,2,4,5-Tetramethylbenzene)

[H]C1=C(C(=C([H])C(=C1C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
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INCHI for HMDB0244147 (1,2,4,5-Tetramethylbenzene)

InChI=1S/C10H14/c1-7-5-9(3)10(4)6-8(7)2/h5-6H,1-4H3
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Synonyms
ValueSource
2,5-Dimethyl-p-xyleneChEBI
DurolChEBI
DureneKegg
Chemical FormulaC10H14
Average Molecular Weight134.222
Monoisotopic Molecular Weight134.109550451
IUPAC Name1,2,4,5-tetramethylbenzene
Traditional Namedurene
CAS Registry NumberNot Available
SMILES
[H]C1=C(C(=C([H])C(=C1C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
InChI Identifier
InChI=1S/C10H14/c1-7-5-9(3)10(4)6-8(7)2/h5-6H,1-4H3
InChI KeySQNZJJAZBFDUTD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Aromatic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP4.05ALOGPS
logP4.03ChemAxon
logS-3.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity46.22 m³·mol⁻¹ChemAxon
Polarizability17.15 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+148.3130932474
DeepCCS[M-H]-146.41430932474
DeepCCS[M-2H]-179.75430932474
DeepCCS[M+Na]+154.16230932474
AllCCS[M+H]+122.132859911
AllCCS[M+H-H2O]+117.332859911
AllCCS[M+NH4]+126.532859911
AllCCS[M+Na]+127.832859911
AllCCS[M-H]-124.332859911
AllCCS[M+Na-2H]-125.932859911
AllCCS[M+HCOO]-127.732859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.6.26 minutes32390414
Predicted by Siyang on May 30, 202218.3872 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.28 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1868.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid669.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid260.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid461.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid353.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid812.4 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid798.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)161.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1584.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid625.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1782.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid552.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid438.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate540.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA399.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water21.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,2,4,5-Tetramethylbenzene[H]C1=C(C(=C([H])C(=C1C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]1788.9Standard polar33892256
1,2,4,5-Tetramethylbenzene[H]C1=C(C(=C([H])C(=C1C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]1206.5Standard non polar33892256
1,2,4,5-Tetramethylbenzene[H]C1=C(C(=C([H])C(=C1C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]1356.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,2,4,5-Tetramethylbenzene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2020-06-30Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2,4,5-Tetramethylbenzene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,4,5-Tetramethylbenzene 10V, Positive-QTOFsplash10-000i-0900000000-3b96f29d7e114d621b152016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,4,5-Tetramethylbenzene 20V, Positive-QTOFsplash10-000i-0900000000-e6ec6b16934bf1f3085a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,4,5-Tetramethylbenzene 40V, Positive-QTOFsplash10-0gbi-9500000000-33ce2dc970c9f4153ede2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,4,5-Tetramethylbenzene 10V, Negative-QTOFsplash10-001i-0900000000-aae599194ff67b3a064f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,4,5-Tetramethylbenzene 20V, Negative-QTOFsplash10-001i-0900000000-aae599194ff67b3a064f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,4,5-Tetramethylbenzene 40V, Negative-QTOFsplash10-001i-2900000000-36bb46b87512fc1af65d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,4,5-Tetramethylbenzene 10V, Positive-QTOFsplash10-000i-1900000000-0c34302c1cb8b10769bf2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,4,5-Tetramethylbenzene 20V, Positive-QTOFsplash10-00ku-9600000000-d3b4071db6c724a50dad2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,4,5-Tetramethylbenzene 40V, Positive-QTOFsplash10-0gdl-9200000000-e21625de7d728d0478ef2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,4,5-Tetramethylbenzene 10V, Negative-QTOFsplash10-001i-0900000000-f5fa2e4eafb73a2ce5ef2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,4,5-Tetramethylbenzene 20V, Negative-QTOFsplash10-001i-0900000000-581dd876f90826bbc9b12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,4,5-Tetramethylbenzene 40V, Negative-QTOFsplash10-001i-2900000000-27241a356ae07a2d94f72021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029672
KNApSAcK IDNot Available
Chemspider ID6999
KEGG Compound IDC14534
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDurene
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID38978
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1144701
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]