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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:30:45 UTC

Update Date

2021-09-26 22:53:55 UTC

HMDB ID

HMDB0245444

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2,4-Bis(2-methoxyethoxy)-1,3,5-triazine

Description

2,4-Bis(2-methoxyethoxy)-1,3,5-triazine, also known as 2,4-BMPCT or activated-peg(2), belongs to the class of organic compounds known as alkoxy-s-triazines. These are aromatic compounds containing a 1,3,5-triazine ring that is substituted at the 2-position with an alkoxy group. Based on a literature review very few articles have been published on 2,4-Bis(2-methoxyethoxy)-1,3,5-triazine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,4-bis(2-methoxyethoxy)-1,3,5-triazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,4-Bis(2-methoxyethoxy)-1,3,5-triazine 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

HMDB0245444
     RDKit          3D
2,4-Bis(2-methoxyethoxy)-1,3,5-triazine
 31 31  0  0  0  0  0  0  0  0999 V2000
   -4.9177   -0.7759    0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3366    0.5068    0.2461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6975    1.1754   -0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2426    1.3678   -0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4746    0.2048   -0.4478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0905    0.3234   -0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5176    1.5483   -0.1977 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7980    1.6644   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5562    0.5844    0.0914 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0574   -0.6441    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8232   -1.7458    0.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1349   -1.9671    0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1318   -1.4787   -0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2301   -0.1327   -0.8644 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7013    0.5455    0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934   -0.7364   -0.1444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9941   -1.4617   -0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6406   -1.1565    1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9253   -0.8351    0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1609    2.2060   -0.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9522    0.7521   -1.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0831    2.0002    0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8451    1.9117   -1.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    2.6758    0.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870   -3.1052    0.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4633   -1.6572    1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0007   -2.0321   -1.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1506   -1.8403   -0.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7817    1.6204    0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041    0.3017    1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7399    0.1800    0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 10 16  2  0
 16  6  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  8 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 15 29  1  0
 15 30  1  0
 15 31  1  0
M  END


  Mrv1652309112100312D          

 16 16  0  0  0  0            999 V2000
   -7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245444

> <DATABASE_NAME>
hmdb

> <SMILES>
COCCOC1=NC(OCCOC)=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N3O4/c1-13-3-5-15-8-10-7-11-9(12-8)16-6-4-14-2/h7H,3-6H2,1-2H3

> <INCHI_KEY>
PZONYMJPIICCEY-UHFFFAOYSA-N

> <FORMULA>
C9H15N3O4

> <MOLECULAR_WEIGHT>
229.236

> <EXACT_MASS>
229.106255975

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
23.586336925153354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4-bis(2-methoxyethoxy)-1,3,5-triazine

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
0.8040105130000004

> <ALOGPS_LOGS>
-1.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8414452663347237

> <JCHEM_POLAR_SURFACE_AREA>
75.59

> <JCHEM_REFRACTIVITY>
57.42700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-bis(2-methoxyethoxy)-1,3,5-triazine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245444
     RDKit          3D
2,4-Bis(2-methoxyethoxy)-1,3,5-triazine
 31 31  0  0  0  0  0  0  0  0999 V2000
   -4.9177   -0.7759    0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3366    0.5068    0.2461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6975    1.1754   -0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2426    1.3678   -0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4746    0.2048   -0.4478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0905    0.3234   -0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5176    1.5483   -0.1977 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7980    1.6644   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5562    0.5844    0.0914 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0574   -0.6441    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8232   -1.7458    0.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1349   -1.9671    0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1318   -1.4787   -0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2301   -0.1327   -0.8644 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7013    0.5455    0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934   -0.7364   -0.1444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9941   -1.4617   -0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6406   -1.1565    1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9253   -0.8351    0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1609    2.2060   -0.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9522    0.7521   -1.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0831    2.0002    0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8451    1.9117   -1.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    2.6758    0.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870   -3.1052    0.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4633   -1.6572    1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0007   -2.0321   -1.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1506   -1.8403   -0.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7817    1.6204    0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041    0.3017    1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7399    0.1800    0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 10 16  2  0
 16  6  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  8 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 15 29  1  0
 15 30  1  0
 15 31  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     -13.337   4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -12.003   3.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -5.335   4.620   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -4.001   2.310   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -6.668   2.310   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12    8   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0245444
HETATM    1  C1  UNL     1      -4.918  -0.776   0.506  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.337   0.507   0.246  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.697   1.175  -0.757  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.243   1.368  -0.563  1.00  0.00           C  
HETATM    5  O2  UNL     1      -2.475   0.205  -0.448  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.090   0.323  -0.263  1.00  0.00           C  
HETATM    7  N1  UNL     1      -0.518   1.548  -0.198  1.00  0.00           N  
HETATM    8  C5  UNL     1       0.798   1.664  -0.022  1.00  0.00           C  
HETATM    9  N2  UNL     1       1.556   0.584   0.091  1.00  0.00           N  
HETATM   10  C6  UNL     1       1.057  -0.644   0.037  1.00  0.00           C  
HETATM   11  O3  UNL     1       1.823  -1.746   0.151  1.00  0.00           O  
HETATM   12  C7  UNL     1       3.135  -1.967   0.330  1.00  0.00           C  
HETATM   13  C8  UNL     1       4.132  -1.479  -0.658  1.00  0.00           C  
HETATM   14  O4  UNL     1       4.230  -0.133  -0.864  1.00  0.00           O  
HETATM   15  C9  UNL     1       4.701   0.546   0.267  1.00  0.00           C  
HETATM   16  N3  UNL     1      -0.293  -0.736  -0.144  1.00  0.00           N  
HETATM   17  H1  UNL     1      -4.994  -1.462  -0.363  1.00  0.00           H  
HETATM   18  H2  UNL     1      -5.641  -1.157   1.302  1.00  0.00           H  
HETATM   19  H3  UNL     1      -3.925  -0.835   0.939  1.00  0.00           H  
HETATM   20  H4  UNL     1      -5.161   2.206  -0.788  1.00  0.00           H  
HETATM   21  H5  UNL     1      -4.952   0.752  -1.765  1.00  0.00           H  
HETATM   22  H6  UNL     1      -3.083   2.000   0.336  1.00  0.00           H  
HETATM   23  H7  UNL     1      -2.845   1.912  -1.471  1.00  0.00           H  
HETATM   24  H8  UNL     1       1.212   2.676   0.024  1.00  0.00           H  
HETATM   25  H9  UNL     1       3.287  -3.105   0.359  1.00  0.00           H  
HETATM   26  H10 UNL     1       3.463  -1.657   1.379  1.00  0.00           H  
HETATM   27  H11 UNL     1       4.001  -2.032  -1.636  1.00  0.00           H  
HETATM   28  H12 UNL     1       5.151  -1.840  -0.309  1.00  0.00           H  
HETATM   29  H13 UNL     1       4.782   1.620   0.134  1.00  0.00           H  
HETATM   30  H14 UNL     1       4.104   0.302   1.152  1.00  0.00           H  
HETATM   31  H15 UNL     1       5.740   0.180   0.468  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6
CONECT    6    7    7   16
CONECT    7    8
CONECT    8    9    9   24
CONECT    9   10
CONECT   10   11   16   16
CONECT   11   12
CONECT   12   13   25   26
CONECT   13   14   27   28
CONECT   14   15
CONECT   15   29   30   31
END

HMDB0245444
     RDKit          3D
2,4-Bis(2-methoxyethoxy)-1,3,5-triazine
 31 31  0  0  0  0  0  0  0  0999 V2000
   -4.9177   -0.7759    0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3366    0.5068    0.2461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6975    1.1754   -0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2426    1.3678   -0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4746    0.2048   -0.4478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0905    0.3234   -0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5176    1.5483   -0.1977 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7980    1.6644   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5562    0.5844    0.0914 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0574   -0.6441    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8232   -1.7458    0.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1349   -1.9671    0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1318   -1.4787   -0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2301   -0.1327   -0.8644 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7013    0.5455    0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934   -0.7364   -0.1444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9941   -1.4617   -0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6406   -1.1565    1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9253   -0.8351    0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1609    2.2060   -0.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9522    0.7521   -1.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0831    2.0002    0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8451    1.9117   -1.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    2.6758    0.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870   -3.1052    0.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4633   -1.6572    1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0007   -2.0321   -1.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1506   -1.8403   -0.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7817    1.6204    0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041    0.3017    1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7399    0.1800    0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 10 16  2  0
 16  6  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  8 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 15 29  1  0
 15 30  1  0
 15 31  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2,4-BMPCT	HMDB
2,4-Bis(O-methoxy(polyethyleneglycol))-6-chloro-S-triazine	HMDB
2,4-Bis(O-methoxypolyethylene glycol)-6-chloro-S-triazine	HMDB
Activated-peg(2)	HMDB

Chemical Formula

C₉H₁₅N₃O₄

Average Molecular Weight

229.236

Monoisotopic Molecular Weight

229.106255975

IUPAC Name

2,4-bis(2-methoxyethoxy)-1,3,5-triazine

Traditional Name

2,4-bis(2-methoxyethoxy)-1,3,5-triazine

CAS Registry Number

Not Available

SMILES

COCCOC1=NC(OCCOC)=NC=N1

InChI Identifier

InChI=1S/C9H15N3O4/c1-13-3-5-15-8-10-7-11-9(12-8)16-6-4-14-2/h7H,3-6H2,1-2H3

InChI Key

PZONYMJPIICCEY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkoxy-s-triazines. These are aromatic compounds containing a 1,3,5-triazine ring that is substituted at the 2-position with an alkoxy group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Triazines

Sub Class

1,3,5-triazines

Direct Parent

Alkoxy-S-triazines

Alternative Parents

Substituents

Alkoxy-s-triazine
Alkyl aryl ether
Heteroaromatic compound
Azacycle
Ether
Dialkyl ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.79	ALOGPS
logP	0.8	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	75.59 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	57.43 m³·mol⁻¹	ChemAxon
Polarizability	23.59 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	149.433	30932474
DeepCCS	[M-H]-	145.48	30932474
DeepCCS	[M-2H]-	182.885	30932474
DeepCCS	[M+Na]+	158.549	30932474
AllCCS	[M+H]+	151.7	32859911
AllCCS	[M+H-H2O]+	148.1	32859911
AllCCS	[M+NH4]+	155.1	32859911
AllCCS	[M+Na]+	156.0	32859911
AllCCS	[M-H]-	154.5	32859911
AllCCS	[M+Na-2H]-	155.2	32859911
AllCCS	[M+HCOO]-	156.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.7138 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.39 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1797.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	297.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	141.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	191.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	86.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	324.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	425.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	95.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	868.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	380.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1008.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	273.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	310.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	365.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	276.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,4-Bis(2-methoxyethoxy)-1,3,5-triazine	COCCOC1=NC(OCCOC)=NC=N1	2077.1	Standard polar	33892256
2,4-Bis(2-methoxyethoxy)-1,3,5-triazine	COCCOC1=NC(OCCOC)=NC=N1	1588.7	Standard non polar	33892256
2,4-Bis(2-methoxyethoxy)-1,3,5-triazine	COCCOC1=NC(OCCOC)=NC=N1	1644.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-Bis(2-methoxyethoxy)-1,3,5-triazine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9710000000-23d78fedc237086864fd	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-Bis(2-methoxyethoxy)-1,3,5-triazine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Bis(2-methoxyethoxy)-1,3,5-triazine 10V, Positive-QTOF	splash10-00e9-0950000000-feba63bb93c30a126b6f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Bis(2-methoxyethoxy)-1,3,5-triazine 20V, Positive-QTOF	splash10-000y-2940000000-ec62b64c0f9da5cedac5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Bis(2-methoxyethoxy)-1,3,5-triazine 40V, Positive-QTOF	splash10-0006-0900000000-fc034df19900ddbc6992	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Bis(2-methoxyethoxy)-1,3,5-triazine 10V, Negative-QTOF	splash10-024r-1910000000-cc0df6eb2d2b108d9f4d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Bis(2-methoxyethoxy)-1,3,5-triazine 20V, Negative-QTOF	splash10-03di-3900000000-4d43c5e8d1f468d6d95e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Bis(2-methoxyethoxy)-1,3,5-triazine 40V, Negative-QTOF	splash10-000g-9500000000-0e6a1321abbf04682eaf	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	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

112258

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

126305

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 2,4-Bis(2-methoxyethoxy)-1,3,5-triazine (HMDB0245444)

MOL for HMDB0245444 (2,4-Bis(2-methoxyethoxy)-1,3,5-triazine)

3D MOL for HMDB0245444 (2,4-Bis(2-methoxyethoxy)-1,3,5-triazine)

3D SDF for HMDB0245444 (2,4-Bis(2-methoxyethoxy)-1,3,5-triazine)

3D-SDF for HMDB0245444 (2,4-Bis(2-methoxyethoxy)-1,3,5-triazine)

PDB for HMDB0245444 (2,4-Bis(2-methoxyethoxy)-1,3,5-triazine)

3D PDB for HMDB0245444 (2,4-Bis(2-methoxyethoxy)-1,3,5-triazine)

SMILES for HMDB0245444 (2,4-Bis(2-methoxyethoxy)-1,3,5-triazine)

INCHI for HMDB0245444 (2,4-Bis(2-methoxyethoxy)-1,3,5-triazine)

Structure for HMDB0245444 (2,4-Bis(2-methoxyethoxy)-1,3,5-triazine)

3D Structure for HMDB0245444 (2,4-Bis(2-methoxyethoxy)-1,3,5-triazine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra