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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:23:22 UTC

Update Date

2021-09-26 23:12:45 UTC

HMDB ID

HMDB0256804

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Prometon

Description

Prometon, also known as gesafram or methoxypropazine, belongs to the class of organic compounds known as 2-methoxy-1,3,5-triazines. These are aromatic heterocyclic compounds containing a 1,3,5-triazine ring, which is substituted at the 2-position with a methoxy group. Based on a literature review a small amount of articles have been published on Prometon. This compound has been identified in human blood as reported by (PMID: 31557052 ). Prometon is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Prometon 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

HMDB0256804
     RDKit          3D
Prometon
 35 35  0  0  0  0  0  0  0  0999 V2000
   -0.8715    5.0733    0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3098    4.2745    0.5779 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1952    2.9041    0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9969    2.3232    0.0631 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0914    0.9945   -0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3747    0.4373   -0.4610 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5728   -0.9640   -0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7054   -1.4995   -1.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2605   -1.6986    0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0200    0.2689    0.0230 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005    0.8178    0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3581   -0.0024    0.4802 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3105   -1.4380    0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3720   -2.1150    1.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6907   -2.0435    0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810    2.1380    0.5181 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4960    5.0259    1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6282    6.1088    0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426    4.5968   -0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1995    1.0721   -0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6528   -1.1388   -0.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9311   -0.7732   -2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3584   -1.6342   -2.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2965   -2.4869   -1.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2006   -1.8778    1.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403   -2.6976    0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5400   -1.0918    1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2525    0.4640    0.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9234   -1.6305   -0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9544   -1.3454    1.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136   -2.8618    1.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5153   -2.5695    0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6564   -3.0717    0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1233   -2.1547   -0.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827   -1.4041    0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  5 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 11 16  2  0
 16  3  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
  9 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
M  END

  Mrv0541 04251301052D          

 16 16  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   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
    1.4289    3.3000    0.0000 C   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
  1  2  1  0  0  0  0
  2  3  2  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
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256804

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=NC(NC(C)C)=NC(NC(C)C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)

> <INCHI_KEY>
ISEUFVQQFVOBCY-UHFFFAOYSA-N

> <FORMULA>
C10H19N5O

> <MOLECULAR_WEIGHT>
225.2908

> <EXACT_MASS>
225.158960255

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
25.154772815804627

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-methoxy-N2,N4-bis(propan-2-yl)-1,3,5-triazine-2,4-diamine

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
2.2267410306666666

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.47606031786901

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.271979559440322

> <JCHEM_PKA_STRONGEST_BASIC>
4.970703012609704

> <JCHEM_POLAR_SURFACE_AREA>
71.96000000000001

> <JCHEM_REFRACTIVITY>
67.5452

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ontrack

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256804
     RDKit          3D
Prometon
 35 35  0  0  0  0  0  0  0  0999 V2000
   -0.8715    5.0733    0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3098    4.2745    0.5779 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1952    2.9041    0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9969    2.3232    0.0631 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0914    0.9945   -0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3747    0.4373   -0.4610 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5728   -0.9640   -0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7054   -1.4995   -1.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2605   -1.6986    0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0200    0.2689    0.0230 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005    0.8178    0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3581   -0.0024    0.4802 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3105   -1.4380    0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3720   -2.1150    1.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6907   -2.0435    0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810    2.1380    0.5181 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4960    5.0259    1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6282    6.1088    0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426    4.5968   -0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1995    1.0721   -0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6528   -1.1388   -0.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9311   -0.7732   -2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3584   -1.6342   -2.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2965   -2.4869   -1.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2006   -1.8778    1.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403   -2.6976    0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5400   -1.0918    1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2525    0.4640    0.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9234   -1.6305   -0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9544   -1.3454    1.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136   -2.8618    1.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5153   -2.5695    0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6564   -3.0717    0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1233   -2.1547   -0.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827   -1.4041    0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  5 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 11 16  2  0
 16  3  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
  9 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
M  END

HEADER    PROTEIN                                 25-APR-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-13         0                                  
HETATM    1  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
CONECT    1    2   10   13                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    3    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9    1                                                       
CONECT   11    9   12                                                       
CONECT   12   11                                                            
CONECT   13    1   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0256804
HETATM    1  C1  UNL     1      -0.872   5.073   0.429  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.310   4.274   0.578  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.195   2.904   0.385  1.00  0.00           C  
HETATM    4  N1  UNL     1      -0.997   2.323   0.063  1.00  0.00           N  
HETATM    5  C3  UNL     1      -1.091   0.994  -0.121  1.00  0.00           C  
HETATM    6  N2  UNL     1      -2.375   0.437  -0.461  1.00  0.00           N  
HETATM    7  C4  UNL     1      -2.573  -0.964  -0.674  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.705  -1.499  -1.792  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.261  -1.699   0.613  1.00  0.00           C  
HETATM   10  N3  UNL     1       0.020   0.269   0.023  1.00  0.00           N  
HETATM   11  C7  UNL     1       1.200   0.818   0.338  1.00  0.00           C  
HETATM   12  N4  UNL     1       2.358  -0.002   0.480  1.00  0.00           N  
HETATM   13  C8  UNL     1       2.311  -1.438   0.293  1.00  0.00           C  
HETATM   14  C9  UNL     1       1.372  -2.115   1.250  1.00  0.00           C  
HETATM   15  C10 UNL     1       3.691  -2.044   0.336  1.00  0.00           C  
HETATM   16  N5  UNL     1       1.281   2.138   0.518  1.00  0.00           N  
HETATM   17  H1  UNL     1      -1.496   5.026   1.338  1.00  0.00           H  
HETATM   18  H2  UNL     1      -0.628   6.109   0.160  1.00  0.00           H  
HETATM   19  H3  UNL     1      -1.443   4.597  -0.417  1.00  0.00           H  
HETATM   20  H4  UNL     1      -3.200   1.072  -0.559  1.00  0.00           H  
HETATM   21  H5  UNL     1      -3.653  -1.139  -0.876  1.00  0.00           H  
HETATM   22  H6  UNL     1      -0.931  -0.773  -2.077  1.00  0.00           H  
HETATM   23  H7  UNL     1      -2.358  -1.634  -2.679  1.00  0.00           H  
HETATM   24  H8  UNL     1      -1.296  -2.487  -1.508  1.00  0.00           H  
HETATM   25  H9  UNL     1      -3.201  -1.878   1.189  1.00  0.00           H  
HETATM   26  H10 UNL     1      -1.840  -2.698   0.304  1.00  0.00           H  
HETATM   27  H11 UNL     1      -1.540  -1.092   1.177  1.00  0.00           H  
HETATM   28  H12 UNL     1       3.253   0.464   0.725  1.00  0.00           H  
HETATM   29  H13 UNL     1       1.923  -1.631  -0.750  1.00  0.00           H  
HETATM   30  H14 UNL     1       0.954  -1.345   1.942  1.00  0.00           H  
HETATM   31  H15 UNL     1       1.914  -2.862   1.895  1.00  0.00           H  
HETATM   32  H16 UNL     1       0.515  -2.569   0.739  1.00  0.00           H  
HETATM   33  H17 UNL     1       3.656  -3.072   0.794  1.00  0.00           H  
HETATM   34  H18 UNL     1       4.123  -2.155  -0.694  1.00  0.00           H  
HETATM   35  H19 UNL     1       4.383  -1.404   0.929  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3
CONECT    3    4    4   16
CONECT    4    5
CONECT    5    6   10   10
CONECT    6    7   20
CONECT    7    8    9   21
CONECT    8   22   23   24
CONECT    9   25   26   27
CONECT   10   11
CONECT   11   12   16   16
CONECT   12   13   28
CONECT   13   14   15   29
CONECT   14   30   31   32
CONECT   15   33   34   35
END

HMDB0256804
     RDKit          3D
Prometon
 35 35  0  0  0  0  0  0  0  0999 V2000
   -0.8715    5.0733    0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3098    4.2745    0.5779 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1952    2.9041    0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9969    2.3232    0.0631 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0914    0.9945   -0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3747    0.4373   -0.4610 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5728   -0.9640   -0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7054   -1.4995   -1.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2605   -1.6986    0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0200    0.2689    0.0230 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005    0.8178    0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3581   -0.0024    0.4802 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3105   -1.4380    0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3720   -2.1150    1.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6907   -2.0435    0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810    2.1380    0.5181 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4960    5.0259    1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6282    6.1088    0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426    4.5968   -0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1995    1.0721   -0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6528   -1.1388   -0.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9311   -0.7732   -2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3584   -1.6342   -2.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2965   -2.4869   -1.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2006   -1.8778    1.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403   -2.6976    0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5400   -1.0918    1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2525    0.4640    0.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9234   -1.6305   -0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9544   -1.3454    1.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136   -2.8618    1.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5153   -2.5695    0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6564   -3.0717    0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1233   -2.1547   -0.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827   -1.4041    0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  5 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 11 16  2  0
 16  3  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
  9 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,4-Bis(isopropylamino)-6-methoxy-1,3,5-triazine	ChEBI
2,4-Bis(isopropylamino)-6-methoxy-S-triazine	ChEBI
2-Methoxy-4,6-bis(isopropylamino)-1,3,5-triazine	ChEBI
2-Methoxy-4,6-bis(isopropylamino)-S-triazine	ChEBI
4,6-Bis(isopropylamino)-2-methoxy-S-triazine	ChEBI
6-Methoxy-N,n'-bis(1-methylethyl)-1,3,5-triazine-2,4-diamine	ChEBI
Gesafram	ChEBI
Methoxypropazine	ChEBI
N,N'-diisopropyl-6-methoxy-1,3,5-triazine-2,4-diamine	ChEBI
N,N'-diisopropyl-6-methoxy-1,3,5-triazine-2,4-diyldiamine	ChEBI
Pramitol	ChEBI
Prometone	ChEBI

Chemical Formula

C₁₀H₁₉N₅O

Average Molecular Weight

225.2908

Monoisotopic Molecular Weight

225.158960255

IUPAC Name

6-methoxy-N2,N4-bis(propan-2-yl)-1,3,5-triazine-2,4-diamine

Traditional Name

ontrack

CAS Registry Number

Not Available

SMILES

COC1=NC(NC(C)C)=NC(NC(C)C)=N1

InChI Identifier

InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)

InChI Key

ISEUFVQQFVOBCY-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Triazines

Sub Class

1,3,5-triazines

Direct Parent

2-methoxy-1,3,5-triazines

Alternative Parents

Substituents

2-methoxy-1,3,5-triazine
Alkyl aryl ether
Heteroaromatic compound
Azacycle
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

diamino-1,3,5-triazine (CHEBI:34934 )
methoxy-1,3,5-triazine (CHEBI:34934 )
Triazine herbicides (C14186 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Membrane (HMDB: HMDB0256804)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Industrial application

Agriculture

Pesticide

Herbicide (HMDB: HMDB0256804)

Environmental role

Environmental contaminant (HMDB: HMDB0256804)

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	2.8	ALOGPS
logP	2.23	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	14.27	ChemAxon
pKa (Strongest Basic)	4.97	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	71.96 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	67.55 m³·mol⁻¹	ChemAxon
Polarizability	25.15 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]+	155.903	30932474
DeepCCS	[M-H]-	153.545	30932474
DeepCCS	[M-2H]-	187.951	30932474
DeepCCS	[M+Na]+	162.708	30932474
AllCCS	[M+H]+	153.4	32859911
AllCCS	[M+H-H2O]+	149.9	32859911
AllCCS	[M+NH4]+	156.6	32859911
AllCCS	[M+Na]+	157.5	32859911
AllCCS	[M-H]-	154.6	32859911
AllCCS	[M+Na-2H]-	155.5	32859911
AllCCS	[M+HCOO]-	156.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Prometon	COC1=NC(NC(C)C)=NC(NC(C)C)=N1	2489.1	Standard polar	33892256
Prometon	COC1=NC(NC(C)C)=NC(NC(C)C)=N1	1716.6	Standard non polar	33892256
Prometon	COC1=NC(NC(C)C)=NC(NC(C)C)=N1	1694.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Prometon,1TMS,isomer #1	COC1=NC(NC(C)C)=NC(N(C(C)C)[Si](C)(C)C)=N1	1862.4	Semi standard non polar	33892256
Prometon,1TMS,isomer #1	COC1=NC(NC(C)C)=NC(N(C(C)C)[Si](C)(C)C)=N1	1760.8	Standard non polar	33892256
Prometon,1TMS,isomer #1	COC1=NC(NC(C)C)=NC(N(C(C)C)[Si](C)(C)C)=N1	2722.3	Standard polar	33892256
Prometon,2TMS,isomer #1	COC1=NC(N(C(C)C)[Si](C)(C)C)=NC(N(C(C)C)[Si](C)(C)C)=N1	1866.6	Semi standard non polar	33892256
Prometon,2TMS,isomer #1	COC1=NC(N(C(C)C)[Si](C)(C)C)=NC(N(C(C)C)[Si](C)(C)C)=N1	1914.8	Standard non polar	33892256
Prometon,2TMS,isomer #1	COC1=NC(N(C(C)C)[Si](C)(C)C)=NC(N(C(C)C)[Si](C)(C)C)=N1	2417.1	Standard polar	33892256
Prometon,1TBDMS,isomer #1	COC1=NC(NC(C)C)=NC(N(C(C)C)[Si](C)(C)C(C)(C)C)=N1	2042.0	Semi standard non polar	33892256
Prometon,1TBDMS,isomer #1	COC1=NC(NC(C)C)=NC(N(C(C)C)[Si](C)(C)C(C)(C)C)=N1	1933.8	Standard non polar	33892256
Prometon,1TBDMS,isomer #1	COC1=NC(NC(C)C)=NC(N(C(C)C)[Si](C)(C)C(C)(C)C)=N1	2803.0	Standard polar	33892256
Prometon,2TBDMS,isomer #1	COC1=NC(N(C(C)C)[Si](C)(C)C(C)(C)C)=NC(N(C(C)C)[Si](C)(C)C(C)(C)C)=N1	2237.9	Semi standard non polar	33892256
Prometon,2TBDMS,isomer #1	COC1=NC(N(C(C)C)[Si](C)(C)C(C)(C)C)=NC(N(C(C)C)[Si](C)(C)C(C)(C)C)=N1	2310.9	Standard non polar	33892256
Prometon,2TBDMS,isomer #1	COC1=NC(N(C(C)C)[Si](C)(C)C(C)(C)C)=NC(N(C(C)C)[Si](C)(C)C(C)(C)C)=N1	2604.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Prometon GC-MS (Non-derivatized) - 70eV, Positive	splash10-03fr-5890000000-f397feb8394c870ca531	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prometon GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-07xu-9730000000-4b4036efdf17ce8605ed	2014-10-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Prometon 30V, Positive-QTOF	splash10-004i-0090000000-3309df5087bc7a7b6940	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Prometon 45V, Positive-QTOF	splash10-0059-0980000000-d6775224a4f96a877a46	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Prometon 75V, Positive-QTOF	splash10-0006-3900000000-dce32a20a332b75cf722	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Prometon 60V, Positive-QTOF	splash10-000x-1910000000-6b29a9aeb3d35d045bd1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Prometon 75V, Positive-QTOF	splash10-0ktu-9600000000-b2905cd5c46043316817	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Prometon 35V, Positive-QTOF	splash10-001i-0900000000-4186f95f10e912861573	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Prometon 15V, Positive-QTOF	splash10-004i-0090000000-96dd77aeb7902483cc84	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Prometon 60V, Positive-QTOF	splash10-0006-4900000000-895ac7a060606d2309ec	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Prometon 75V, Positive-QTOF	splash10-0006-3900000000-e328a897ce90a711d6e7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Prometon 60V, Positive-QTOF	splash10-000x-1910000000-0727c27738771bfec093	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Prometon 30V, Positive-QTOF	splash10-004i-0090000000-146e8770c2bf08f9a293	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Prometon 45V, Positive-QTOF	splash10-0059-0980000000-34514446ce40d2299898	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Prometon 35V, Positive-QTOF	splash10-001i-0900000000-be41c0b7a0c17516401c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Prometon 90V, Positive-QTOF	splash10-0f76-8900000000-52e0069cf057efc23784	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Prometon 30V, Positive-QTOF	splash10-004i-0390000000-7140c6aa1bf235a015be	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Prometon 45V, Positive-QTOF	splash10-00gl-1920000000-271f65bc7e629295d49b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Prometon 15V, Positive-QTOF	splash10-004i-0090000000-f9945508b1e84796ad19	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Prometon 50V, Positive-QTOF	splash10-0006-0900000000-92549a8b103965853cae	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Prometon 10V, Positive-QTOF	splash10-004i-0090000000-eb25db06c2cd40992d56	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prometon 10V, Positive-QTOF	splash10-004i-0490000000-fb0854908a2ac58f1051	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prometon 20V, Positive-QTOF	splash10-001l-0910000000-9de6f2afca14bf2bbcdd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prometon 40V, Positive-QTOF	splash10-069c-4900000000-7d6ca3230863786904e4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prometon 10V, Negative-QTOF	splash10-00di-2590000000-5b1aebecbdb16cc286d2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prometon 20V, Negative-QTOF	splash10-05fr-9450000000-9fd2adf0754230417e4a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prometon 40V, Negative-QTOF	splash10-0a4i-9500000000-fe46b2d02ec288abfe75	2016-08-03	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

4759

KEGG Compound ID

C14186

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Prometon

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

34934

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 Prometon (HMDB0256804)

MOL for HMDB0256804 (Prometon)

3D MOL for HMDB0256804 (Prometon)

3D SDF for HMDB0256804 (Prometon)

3D-SDF for HMDB0256804 (Prometon)

PDB for HMDB0256804 (Prometon)

3D PDB for HMDB0256804 (Prometon)

SMILES for HMDB0256804 (Prometon)

INCHI for HMDB0256804 (Prometon)

Structure for HMDB0256804 (Prometon)

3D Structure for HMDB0256804 (Prometon)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra