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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:23:26 UTC

Update Date

2021-09-26 23:12:45 UTC

HMDB ID

HMDB0256805

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Prometryn

Description

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

HMDB0256805
     RDKit          3D
Prometryn
 35 35  0  0  0  0  0  0  0  0999 V2000
    0.3398    4.0717   -0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3003    2.7037   -1.6680 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2292    1.1870   -0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3381    0.5320   -0.3424 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608   -0.6056    0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2793   -1.2743    0.7593 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6462   -0.9366    0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8752    0.0608   -0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4177   -2.2230    0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392   -1.0815    0.6680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998   -0.4636    0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2389   -0.9400    0.6090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5024   -0.3671    0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5421   -0.9250    1.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9709   -0.7224   -1.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9932    0.6751   -0.4019 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0270    3.7616    0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    4.9855   -0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6823    4.2752   -0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371   -0.4970    1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6470    1.0839   -0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3457   -0.1614   -1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9797    0.0833   -0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8709   -3.0760    0.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4754   -2.4967   -0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4189   -2.1346    0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162   -1.9862    1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5165    0.7351    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1200   -0.8588    2.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8333   -1.9551    0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4503   -0.2587    1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0751   -0.5098   -1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5167   -0.0754   -1.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8713   -1.7964   -1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8486    1.1903   -0.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  7  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 13 15  1  0
 11 16  1  0
 16  3  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
 14 31  1  0
 15 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
M  END


  Mrv1652311081820402D          

 16 16  0  0  0  0            999 V2000
    3.5724   -0.4125    0.0000 C   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
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   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
    2.8579   -0.0000    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
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   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
    2.1434   -0.4125    0.0000 N   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    0.8250    0.0000 N   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    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
 11  6  1  4  0  0  0
 11  8  2  0  0  0  0
 12  7  1  4  0  0  0
 12  9  2  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  2  0  0  0  0
 15  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16  5  1  0  0  0  0
 16 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256805

> <DATABASE_NAME>
hmdb

> <SMILES>
CSC1=NC(NC(N1)=NC(C)C)=NC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H19N5S/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>
AAEVYOVXGOFMJO-UHFFFAOYSA-N

> <FORMULA>
C10H19N5S

> <MOLECULAR_WEIGHT>
241.356

> <EXACT_MASS>
241.136116323

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
27.184285696663295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4-(methylsulfanyl)-6-[(propan-2-yl)imino]-1,2,5,6-tetrahydro-1,3,5-triazin-2-ylidene]propan-2-amine

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
2.5411537999999996

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.420364532290261

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.794318574010875

> <JCHEM_PKA_STRONGEST_BASIC>
6.145839664184124

> <JCHEM_POLAR_SURFACE_AREA>
61.14

> <JCHEM_REFRACTIVITY>
68.26989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[4-(isopropylimino)-6-(methylsulfanyl)-3,5-dihydro-1,3,5-triazin-2-ylidene]propan-2-amine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256805
     RDKit          3D
Prometryn
 35 35  0  0  0  0  0  0  0  0999 V2000
    0.3398    4.0717   -0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3003    2.7037   -1.6680 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2292    1.1870   -0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3381    0.5320   -0.3424 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608   -0.6056    0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2793   -1.2743    0.7593 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6462   -0.9366    0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8752    0.0608   -0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4177   -2.2230    0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392   -1.0815    0.6680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998   -0.4636    0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2389   -0.9400    0.6090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5024   -0.3671    0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5421   -0.9250    1.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9709   -0.7224   -1.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9932    0.6751   -0.4019 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0270    3.7616    0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    4.9855   -0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6823    4.2752   -0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371   -0.4970    1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6470    1.0839   -0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3457   -0.1614   -1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9797    0.0833   -0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8709   -3.0760    0.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4754   -2.4967   -0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4189   -2.1346    0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162   -1.9862    1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5165    0.7351    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1200   -0.8588    2.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8333   -1.9551    0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4503   -0.2587    1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0751   -0.5098   -1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5167   -0.0754   -1.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8713   -1.7964   -1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8486    1.1903   -0.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  7  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 13 15  1  0
 11 16  1  0
 16  3  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
 14 31  1  0
 15 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
M  END

HEADER    PROTEIN                                 08-NOV-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-NOV-18         0                                  
HETATM    1  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM   16  S   UNK     0      -1.334  -0.770   0.000  0.00  0.00           S+0
CONECT    1    6                                                            
CONECT    2    6                                                            
CONECT    3    7                                                            
CONECT    4    7                                                            
CONECT    5   16                                                            
CONECT    6    1    2   11                                                  
CONECT    7    3    4   12                                                  
CONECT    8   11   13   14                                                  
CONECT    9   12   13   15                                                  
CONECT   10   14   15   16                                                  
CONECT   11    6    8                                                       
CONECT   12    7    9                                                       
CONECT   13    8    9                                                       
CONECT   14    8   10                                                       
CONECT   15    9   10                                                       
CONECT   16    5   10                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0256805
HETATM    1  C1  UNL     1       0.340   4.072  -0.455  1.00  0.00           C  
HETATM    2  S1  UNL     1       0.300   2.704  -1.668  1.00  0.00           S  
HETATM    3  C2  UNL     1       0.229   1.187  -0.732  1.00  0.00           C  
HETATM    4  N1  UNL     1       1.338   0.532  -0.342  1.00  0.00           N  
HETATM    5  C3  UNL     1       1.261  -0.606   0.360  1.00  0.00           C  
HETATM    6  N2  UNL     1       2.279  -1.274   0.759  1.00  0.00           N  
HETATM    7  C4  UNL     1       3.646  -0.937   0.534  1.00  0.00           C  
HETATM    8  C5  UNL     1       3.875   0.061  -0.554  1.00  0.00           C  
HETATM    9  C6  UNL     1       4.418  -2.223   0.319  1.00  0.00           C  
HETATM   10  N3  UNL     1       0.039  -1.082   0.668  1.00  0.00           N  
HETATM   11  C7  UNL     1      -1.100  -0.464   0.301  1.00  0.00           C  
HETATM   12  N4  UNL     1      -2.239  -0.940   0.609  1.00  0.00           N  
HETATM   13  C8  UNL     1      -3.502  -0.367   0.271  1.00  0.00           C  
HETATM   14  C9  UNL     1      -4.542  -0.925   1.229  1.00  0.00           C  
HETATM   15  C10 UNL     1      -3.971  -0.722  -1.125  1.00  0.00           C  
HETATM   16  N5  UNL     1      -0.993   0.675  -0.402  1.00  0.00           N  
HETATM   17  H1  UNL     1       1.027   3.762   0.362  1.00  0.00           H  
HETATM   18  H2  UNL     1       0.750   4.986  -0.905  1.00  0.00           H  
HETATM   19  H3  UNL     1      -0.682   4.275  -0.089  1.00  0.00           H  
HETATM   20  H4  UNL     1       4.037  -0.497   1.499  1.00  0.00           H  
HETATM   21  H5  UNL     1       3.647   1.084  -0.150  1.00  0.00           H  
HETATM   22  H6  UNL     1       3.346  -0.161  -1.478  1.00  0.00           H  
HETATM   23  H7  UNL     1       4.980   0.083  -0.753  1.00  0.00           H  
HETATM   24  H8  UNL     1       3.871  -3.076   0.800  1.00  0.00           H  
HETATM   25  H9  UNL     1       4.475  -2.497  -0.765  1.00  0.00           H  
HETATM   26  H10 UNL     1       5.419  -2.135   0.786  1.00  0.00           H  
HETATM   27  H11 UNL     1      -0.016  -1.986   1.226  1.00  0.00           H  
HETATM   28  H12 UNL     1      -3.517   0.735   0.369  1.00  0.00           H  
HETATM   29  H13 UNL     1      -4.120  -0.859   2.243  1.00  0.00           H  
HETATM   30  H14 UNL     1      -4.833  -1.955   0.996  1.00  0.00           H  
HETATM   31  H15 UNL     1      -5.450  -0.259   1.161  1.00  0.00           H  
HETATM   32  H16 UNL     1      -5.075  -0.510  -1.144  1.00  0.00           H  
HETATM   33  H17 UNL     1      -3.517  -0.075  -1.879  1.00  0.00           H  
HETATM   34  H18 UNL     1      -3.871  -1.796  -1.340  1.00  0.00           H  
HETATM   35  H19 UNL     1      -1.849   1.190  -0.709  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    6   10
CONECT    6    7
CONECT    7    8    9   20
CONECT    8   21   22   23
CONECT    9   24   25   26
CONECT   10   11   27
CONECT   11   12   12   16
CONECT   12   13
CONECT   13   14   15   28
CONECT   14   29   30   31
CONECT   15   32   33   34
CONECT   16   35
END

HMDB0256805
     RDKit          3D
Prometryn
 35 35  0  0  0  0  0  0  0  0999 V2000
    0.3398    4.0717   -0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3003    2.7037   -1.6680 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2292    1.1870   -0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3381    0.5320   -0.3424 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608   -0.6056    0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2793   -1.2743    0.7593 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6462   -0.9366    0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8752    0.0608   -0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4177   -2.2230    0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392   -1.0815    0.6680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998   -0.4636    0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2389   -0.9400    0.6090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5024   -0.3671    0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5421   -0.9250    1.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9709   -0.7224   -1.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9932    0.6751   -0.4019 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0270    3.7616    0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    4.9855   -0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6823    4.2752   -0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371   -0.4970    1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6470    1.0839   -0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3457   -0.1614   -1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9797    0.0833   -0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8709   -3.0760    0.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4754   -2.4967   -0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4189   -2.1346    0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162   -1.9862    1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5165    0.7351    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1200   -0.8588    2.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8333   -1.9551    0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4503   -0.2587    1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0751   -0.5098   -1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5167   -0.0754   -1.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8713   -1.7964   -1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8486    1.1903   -0.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  7  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 13 15  1  0
 11 16  1  0
 16  3  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
 14 31  1  0
 15 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(Methylthio)-4,6-bis(isopropylamino)-S-triazine	ChEBI
N,N'-bis(1-methylethyl)-6-methylthio-1,3,5-triazine-2,4-diamine	ChEBI
N,N'-diisopropyl-6-(methylthio)-1,3,5-triazine-2,4-diamine	ChEBI
Prometryne	ChEBI
Gesaguard 50	MeSH
50, Gesaguard	MeSH

Chemical Formula

C₁₀H₁₉N₅S

Average Molecular Weight

241.356

Monoisotopic Molecular Weight

241.136116323

IUPAC Name

N-[4-(methylsulfanyl)-6-[(propan-2-yl)imino]-1,2,5,6-tetrahydro-1,3,5-triazin-2-ylidene]propan-2-amine

Traditional Name

N-[4-(isopropylimino)-6-(methylsulfanyl)-3,5-dihydro-1,3,5-triazin-2-ylidene]propan-2-amine

CAS Registry Number

Not Available

SMILES

CSC1=NC(NC(N1)=NC(C)C)=NC(C)C

InChI Identifier

InChI=1S/C10H19N5S/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

AAEVYOVXGOFMJO-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Triazines

Sub Class

1,3,5-triazines

Direct Parent

Methylthio-s-triazines

Alternative Parents

Substituents

Methylthio-s-triazine
2,4-diamine-s-triazine
Alkyl-2-thio-s-triazine
Aryl thioether
Amino-1,3,5-triazine
Aminotriazine
Secondary aliphatic/aromatic amine
Alkylarylthioether
N-aliphatic s-triazine
Heteroaromatic compound
Azacycle
Sulfenyl compound
Thioether
Secondary amine
Amine
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

diamino-1,3,5-triazine (CHEBI:26276 )
methylthio-1,3,5-triazine (CHEBI:26276 )
Triazine herbicides (C18542 )
<i>s</i>-triazine (CPD-9344 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Membrane (HMDB: HMDB0256805)

Process

Not Available

Role

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Fluorescent agent

herbicide (HMDB: HMDB0256805)

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	1.77	ALOGPS
logP	2.54	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	8.79	ChemAxon
pKa (Strongest Basic)	6.15	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	61.14 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	68.27 m³·mol⁻¹	ChemAxon
Polarizability	27.18 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]+	159.634	30932474
DeepCCS	[M-H]-	157.276	30932474
DeepCCS	[M-2H]-	190.162	30932474
DeepCCS	[M+Na]+	165.727	30932474
AllCCS	[M+H]+	155.7	32859911
AllCCS	[M+H-H2O]+	152.4	32859911
AllCCS	[M+NH4]+	158.8	32859911
AllCCS	[M+Na]+	159.6	32859911
AllCCS	[M-H]-	156.6	32859911
AllCCS	[M+Na-2H]-	157.5	32859911
AllCCS	[M+HCOO]-	158.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Prometryn	CSC1=NC(NC(N1)=NC(C)C)=NC(C)C	2641.4	Standard polar	33892256
Prometryn	CSC1=NC(NC(N1)=NC(C)C)=NC(C)C	1869.7	Standard non polar	33892256
Prometryn	CSC1=NC(NC(N1)=NC(C)C)=NC(C)C	2085.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Prometryn,1TMS,isomer #1	CSC1=NC(=NC(C)C)N([Si](C)(C)C)C(=NC(C)C)[NH]1	2008.5	Semi standard non polar	33892256
Prometryn,1TMS,isomer #1	CSC1=NC(=NC(C)C)N([Si](C)(C)C)C(=NC(C)C)[NH]1	2020.3	Standard non polar	33892256
Prometryn,1TMS,isomer #1	CSC1=NC(=NC(C)C)N([Si](C)(C)C)C(=NC(C)C)[NH]1	2973.9	Standard polar	33892256
Prometryn,1TMS,isomer #2	CSC1=NC(=NC(C)C)[NH]C(=NC(C)C)N1[Si](C)(C)C	2041.4	Semi standard non polar	33892256
Prometryn,1TMS,isomer #2	CSC1=NC(=NC(C)C)[NH]C(=NC(C)C)N1[Si](C)(C)C	1935.9	Standard non polar	33892256
Prometryn,1TMS,isomer #2	CSC1=NC(=NC(C)C)[NH]C(=NC(C)C)N1[Si](C)(C)C	2955.5	Standard polar	33892256
Prometryn,2TMS,isomer #1	CSC1=NC(=NC(C)C)N([Si](C)(C)C)C(=NC(C)C)N1[Si](C)(C)C	2089.3	Semi standard non polar	33892256
Prometryn,2TMS,isomer #1	CSC1=NC(=NC(C)C)N([Si](C)(C)C)C(=NC(C)C)N1[Si](C)(C)C	2016.4	Standard non polar	33892256
Prometryn,2TMS,isomer #1	CSC1=NC(=NC(C)C)N([Si](C)(C)C)C(=NC(C)C)N1[Si](C)(C)C	2756.1	Standard polar	33892256
Prometryn,1TBDMS,isomer #1	CSC1=NC(=NC(C)C)N([Si](C)(C)C(C)(C)C)C(=NC(C)C)[NH]1	2146.9	Semi standard non polar	33892256
Prometryn,1TBDMS,isomer #1	CSC1=NC(=NC(C)C)N([Si](C)(C)C(C)(C)C)C(=NC(C)C)[NH]1	2227.4	Standard non polar	33892256
Prometryn,1TBDMS,isomer #1	CSC1=NC(=NC(C)C)N([Si](C)(C)C(C)(C)C)C(=NC(C)C)[NH]1	2996.6	Standard polar	33892256
Prometryn,1TBDMS,isomer #2	CSC1=NC(=NC(C)C)[NH]C(=NC(C)C)N1[Si](C)(C)C(C)(C)C	2188.5	Semi standard non polar	33892256
Prometryn,1TBDMS,isomer #2	CSC1=NC(=NC(C)C)[NH]C(=NC(C)C)N1[Si](C)(C)C(C)(C)C	2172.4	Standard non polar	33892256
Prometryn,1TBDMS,isomer #2	CSC1=NC(=NC(C)C)[NH]C(=NC(C)C)N1[Si](C)(C)C(C)(C)C	2999.0	Standard polar	33892256
Prometryn,2TBDMS,isomer #1	CSC1=NC(=NC(C)C)N([Si](C)(C)C(C)(C)C)C(=NC(C)C)N1[Si](C)(C)C(C)(C)C	2409.8	Semi standard non polar	33892256
Prometryn,2TBDMS,isomer #1	CSC1=NC(=NC(C)C)N([Si](C)(C)C(C)(C)C)C(=NC(C)C)N1[Si](C)(C)C(C)(C)C	2419.0	Standard non polar	33892256
Prometryn,2TBDMS,isomer #1	CSC1=NC(=NC(C)C)N([Si](C)(C)C(C)(C)C)C(=NC(C)C)N1[Si](C)(C)C(C)(C)C	2813.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Prometryn GC-MS (Non-derivatized) - 70eV, Positive	splash10-000y-6950000000-96a3018d705b291169ac	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prometryn GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0006-9650000000-142adcdeed30c354ebde	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 - Prometryn 35V, Positive-QTOF	splash10-0udi-0290000000-bf26c335678f721cba6c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Prometryn 80V, Positive-QTOF	splash10-0a4i-2900000000-b02036f70129cabcac55	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Prometryn 30V, Positive-QTOF	splash10-0006-0090000000-2d8117a2bc3a0e8508be	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Prometryn 45V, Positive-QTOF	splash10-0k96-0290000000-70771d6bd91beb6c96ed	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Prometryn 60V, Positive-QTOF	splash10-0a4i-1930000000-ac77e19da56eb40503ac	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Prometryn 55V, Positive-QTOF	splash10-0pb9-0960000000-83e13e34bcec40913933	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Prometryn 35V, Positive-QTOF	splash10-0udi-0290000000-0aea2c6390c520cffab7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Prometryn 30V, Positive-QTOF	splash10-0006-0090000000-f7f4e7ae1ec99d9833b1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Prometryn 35V, Positive-QTOF	splash10-0udi-0290000000-2ccc2327871d90ee7c52	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Prometryn 15V, Positive-QTOF	splash10-0006-0090000000-db644f7f7d9e9e260a16	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Prometryn 75V, Positive-QTOF	splash10-0a4i-3900000000-d7fcf03d89127f4a4700	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Prometryn 90V, Positive-QTOF	splash10-014i-9300000000-72558cc9c07c6d253fc9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Prometryn 75V, Positive-QTOF	splash10-066r-8900000000-cceba0065eade9968187	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Prometryn 90V, Positive-QTOF	splash10-066r-8900000000-4f0db0e76a4f88e72d91	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Prometryn 60V, Positive-QTOF	splash10-0a4i-1930000000-1879a0e9a96288696128	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Prometryn 45V, Positive-QTOF	splash10-0k96-0390000000-2be8d9a95bb85fddeb30	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Prometryn 75V, Positive-QTOF	splash10-0aor-3900000000-9d306dc26823070a6ae2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Prometryn 55V, Positive-QTOF	splash10-0udi-0290000000-706114a823dd644790bd	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Prometryn 60V, Positive-QTOF	splash10-0a4i-2910000000-2c674b7fb5246f96c401	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prometryn 10V, Positive-QTOF	splash10-0006-1090000000-6815701ba115a178a975	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prometryn 20V, Positive-QTOF	splash10-0udi-1790000000-f44f4d60f4e646d6c661	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prometryn 40V, Positive-QTOF	splash10-00di-9500000000-c0613ff8bd1190580cdc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prometryn 10V, Negative-QTOF	splash10-0006-2790000000-99f33e82be7e02e08fda	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prometryn 20V, Negative-QTOF	splash10-0002-9210000000-937bfccccafe6d55520d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prometryn 40V, Negative-QTOF	splash10-0ab9-9800000000-700d34969d6d309c0153	2016-08-03	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

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

4760

KEGG Compound ID

C18542

BioCyc ID

CPD-9344

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

26276

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 Prometryn (HMDB0256805)

MOL for HMDB0256805 (Prometryn)

3D MOL for HMDB0256805 (Prometryn)

3D SDF for HMDB0256805 (Prometryn)

3D-SDF for HMDB0256805 (Prometryn)

PDB for HMDB0256805 (Prometryn)

3D PDB for HMDB0256805 (Prometryn)

SMILES for HMDB0256805 (Prometryn)

INCHI for HMDB0256805 (Prometryn)

Structure for HMDB0256805 (Prometryn)

3D Structure for HMDB0256805 (Prometryn)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra