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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:37:36 UTC

Update Date

2021-09-26 23:11:48 UTC

HMDB ID

HMDB0256273

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pentamethylmelamine

Description

Pentamethylmelamine belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group. Based on a literature review a significant number of articles have been published on Pentamethylmelamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pentamethylmelamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pentamethylmelamine 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

HMDB0256273
     RDKit          3D
Pentamethylmelamine
 30 30  0  0  0  0  0  0  0  0999 V2000
   -2.3158    3.3097   -0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9043    3.0479   -0.2992 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4194    1.7258   -0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9164    1.4563   -0.2584 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3473    0.1877   -0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7319   -0.1479   -0.2153 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7656    0.8432   -0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1405   -1.5293   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263   -0.7745    0.0492 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8917   -0.5251    0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7648   -1.6302    0.3313 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0862   -2.0314    1.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3063   -2.3205   -0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3013    0.7314    0.0106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4737    4.2873    0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8291    3.3275   -1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8459    2.5521    0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2334    3.8241   -0.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4736    0.4664   -1.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3439    0.8876    0.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3640    1.8395   -0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2213   -1.6184    0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5974   -1.9214    0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8177   -2.1024   -0.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0289   -3.1364    1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730   -1.5884    2.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1141   -1.6492    1.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5796   -3.1179   -1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3835   -1.6097   -1.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2951   -2.7839   -0.5757 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
  6  8  1  0
  5  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 10 14  2  0
 14  3  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
 12 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
 13 30  1  0
M  END

  Mrv1652309112118372D          

 14 14  0  0  0  0            999 V2000
    1.4289    2.4750    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
    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
    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 N   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
   -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   -0.0000    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256273

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC1=NC(=NC(=N1)N(C)C)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C8H16N6/c1-9-6-10-7(13(2)3)12-8(11-6)14(4)5/h1-5H3,(H,9,10,11,12)

> <INCHI_KEY>
XIFVTSIIYVGRHJ-UHFFFAOYSA-N

> <FORMULA>
C8H16N6

> <MOLECULAR_WEIGHT>
196.258

> <EXACT_MASS>
196.143644539

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
21.732773024881045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N2,N2,N4,N4,N6-pentamethyl-1,3,5-triazine-2,4,6-triamine

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
1.580955927666667

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.09369863941913

> <JCHEM_PKA_STRONGEST_BASIC>
7.886028172938957

> <JCHEM_POLAR_SURFACE_AREA>
57.18000000000001

> <JCHEM_REFRACTIVITY>
61.41059999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentamethylmelamine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256273
     RDKit          3D
Pentamethylmelamine
 30 30  0  0  0  0  0  0  0  0999 V2000
   -2.3158    3.3097   -0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9043    3.0479   -0.2992 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4194    1.7258   -0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9164    1.4563   -0.2584 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3473    0.1877   -0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7319   -0.1479   -0.2153 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7656    0.8432   -0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1405   -1.5293   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263   -0.7745    0.0492 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8917   -0.5251    0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7648   -1.6302    0.3313 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0862   -2.0314    1.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3063   -2.3205   -0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3013    0.7314    0.0106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4737    4.2873    0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8291    3.3275   -1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8459    2.5521    0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2334    3.8241   -0.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4736    0.4664   -1.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3439    0.8876    0.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3640    1.8395   -0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2213   -1.6184    0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5974   -1.9214    0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8177   -2.1024   -0.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0289   -3.1364    1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730   -1.5884    2.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1141   -1.6492    1.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5796   -3.1179   -1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3835   -1.6097   -1.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2951   -2.7839   -0.5757 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
  6  8  1  0
  5  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 10 14  2  0
 14  3  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
 12 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
 13 30  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       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    5   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0256273
HETATM    1  C1  UNL     1      -2.316   3.310  -0.215  1.00  0.00           C  
HETATM    2  N1  UNL     1      -0.904   3.048  -0.299  1.00  0.00           N  
HETATM    3  C2  UNL     1      -0.419   1.726  -0.181  1.00  0.00           C  
HETATM    4  N2  UNL     1       0.916   1.456  -0.258  1.00  0.00           N  
HETATM    5  C3  UNL     1       1.347   0.188  -0.142  1.00  0.00           C  
HETATM    6  N3  UNL     1       2.732  -0.148  -0.215  1.00  0.00           N  
HETATM    7  C4  UNL     1       3.766   0.843  -0.419  1.00  0.00           C  
HETATM    8  C5  UNL     1       3.140  -1.529  -0.083  1.00  0.00           C  
HETATM    9  N4  UNL     1       0.426  -0.774   0.049  1.00  0.00           N  
HETATM   10  C6  UNL     1      -0.892  -0.525   0.128  1.00  0.00           C  
HETATM   11  N5  UNL     1      -1.765  -1.630   0.331  1.00  0.00           N  
HETATM   12  C7  UNL     1      -2.086  -2.031   1.679  1.00  0.00           C  
HETATM   13  C8  UNL     1      -2.306  -2.321  -0.817  1.00  0.00           C  
HETATM   14  N6  UNL     1      -1.301   0.731   0.011  1.00  0.00           N  
HETATM   15  H1  UNL     1      -2.474   4.287   0.324  1.00  0.00           H  
HETATM   16  H2  UNL     1      -2.829   3.328  -1.184  1.00  0.00           H  
HETATM   17  H3  UNL     1      -2.846   2.552   0.407  1.00  0.00           H  
HETATM   18  H4  UNL     1      -0.233   3.824  -0.447  1.00  0.00           H  
HETATM   19  H5  UNL     1       4.474   0.466  -1.187  1.00  0.00           H  
HETATM   20  H6  UNL     1       4.344   0.888   0.543  1.00  0.00           H  
HETATM   21  H7  UNL     1       3.364   1.839  -0.685  1.00  0.00           H  
HETATM   22  H8  UNL     1       4.221  -1.618   0.093  1.00  0.00           H  
HETATM   23  H9  UNL     1       2.597  -1.921   0.823  1.00  0.00           H  
HETATM   24  H10 UNL     1       2.818  -2.102  -0.972  1.00  0.00           H  
HETATM   25  H11 UNL     1      -2.029  -3.136   1.813  1.00  0.00           H  
HETATM   26  H12 UNL     1      -1.373  -1.588   2.403  1.00  0.00           H  
HETATM   27  H13 UNL     1      -3.114  -1.649   1.892  1.00  0.00           H  
HETATM   28  H14 UNL     1      -1.580  -3.118  -1.142  1.00  0.00           H  
HETATM   29  H15 UNL     1      -2.384  -1.610  -1.672  1.00  0.00           H  
HETATM   30  H16 UNL     1      -3.295  -2.784  -0.576  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18
CONECT    3    4    4   14
CONECT    4    5
CONECT    5    6    9    9
CONECT    6    7    8
CONECT    7   19   20   21
CONECT    8   22   23   24
CONECT    9   10
CONECT   10   11   14   14
CONECT   11   12   13
CONECT   12   25   26   27
CONECT   13   28   29   30
END

HMDB0256273
     RDKit          3D
Pentamethylmelamine
 30 30  0  0  0  0  0  0  0  0999 V2000
   -2.3158    3.3097   -0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9043    3.0479   -0.2992 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4194    1.7258   -0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9164    1.4563   -0.2584 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3473    0.1877   -0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7319   -0.1479   -0.2153 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7656    0.8432   -0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1405   -1.5293   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263   -0.7745    0.0492 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8917   -0.5251    0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7648   -1.6302    0.3313 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0862   -2.0314    1.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3063   -2.3205   -0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3013    0.7314    0.0106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4737    4.2873    0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8291    3.3275   -1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8459    2.5521    0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2334    3.8241   -0.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4736    0.4664   -1.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3439    0.8876    0.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3640    1.8395   -0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2213   -1.6184    0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5974   -1.9214    0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8177   -2.1024   -0.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0289   -3.1364    1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730   -1.5884    2.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1141   -1.6492    1.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5796   -3.1179   -1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3835   -1.6097   -1.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2951   -2.7839   -0.5757 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
  6  8  1  0
  5  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 10 14  2  0
 14  3  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
 12 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
 13 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Pentamethylmelamine hydrochloride	HMDB
Pentamethylmelamine monohydrochloride	HMDB

Chemical Formula

C₈H₁₆N₆

Average Molecular Weight

196.258

Monoisotopic Molecular Weight

196.143644539

IUPAC Name

N2,N2,N4,N4,N6-pentamethyl-1,3,5-triazine-2,4,6-triamine

Traditional Name

pentamethylmelamine

CAS Registry Number

Not Available

SMILES

CNC1=NC(=NC(=N1)N(C)C)N(C)C

InChI Identifier

InChI=1S/C8H16N6/c1-9-6-10-7(13(2)3)12-8(11-6)14(4)5/h1-5H3,(H,9,10,11,12)

InChI Key

XIFVTSIIYVGRHJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Dialkylarylamines

Alternative Parents

Substituents

Dialkylarylamine
N-aliphatic s-triazine
Secondary aliphatic/aromatic amine
Aminotriazine
Amino-1,3,5-triazine
1,3,5-triazine
Triazine
Heteroaromatic compound
Azacycle
Organoheterocyclic compound
Secondary amine
Organopnictogen compound
Hydrocarbon derivative
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	1.93	ALOGPS
logP	1.58	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	16.09	ChemAxon
pKa (Strongest Basic)	7.89	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	57.18 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	61.41 m³·mol⁻¹	ChemAxon
Polarizability	21.73 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]+	150.612	30932474
DeepCCS	[M-H]-	148.254	30932474
DeepCCS	[M-2H]-	182.163	30932474
DeepCCS	[M+Na]+	157.026	30932474
AllCCS	[M+H]+	146.5	32859911
AllCCS	[M+H-H2O]+	142.8	32859911
AllCCS	[M+NH4]+	149.9	32859911
AllCCS	[M+Na]+	150.9	32859911
AllCCS	[M-H]-	144.8	32859911
AllCCS	[M+Na-2H]-	146.0	32859911
AllCCS	[M+HCOO]-	147.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pentamethylmelamine	CNC1=NC(=NC(=N1)N(C)C)N(C)C	2111.4	Standard polar	33892256
Pentamethylmelamine	CNC1=NC(=NC(=N1)N(C)C)N(C)C	1599.6	Standard non polar	33892256
Pentamethylmelamine	CNC1=NC(=NC(=N1)N(C)C)N(C)C	1681.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pentamethylmelamine,1TMS,isomer #1	CN(C)C1=NC(N(C)C)=NC(N(C)[Si](C)(C)C)=N1	1819.4	Semi standard non polar	33892256
Pentamethylmelamine,1TMS,isomer #1	CN(C)C1=NC(N(C)C)=NC(N(C)[Si](C)(C)C)=N1	1848.2	Standard non polar	33892256
Pentamethylmelamine,1TMS,isomer #1	CN(C)C1=NC(N(C)C)=NC(N(C)[Si](C)(C)C)=N1	2767.8	Standard polar	33892256
Pentamethylmelamine,1TBDMS,isomer #1	CN(C)C1=NC(N(C)C)=NC(N(C)[Si](C)(C)C(C)(C)C)=N1	2002.5	Semi standard non polar	33892256
Pentamethylmelamine,1TBDMS,isomer #1	CN(C)C1=NC(N(C)C)=NC(N(C)[Si](C)(C)C(C)(C)C)=N1	2020.8	Standard non polar	33892256
Pentamethylmelamine,1TBDMS,isomer #1	CN(C)C1=NC(N(C)C)=NC(N(C)[Si](C)(C)C(C)(C)C)=N1	2845.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pentamethylmelamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0032-4900000000-2cacfc7e69eb72ab1da8	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentamethylmelamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

25844

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

27775

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 Pentamethylmelamine (HMDB0256273)

MOL for HMDB0256273 (Pentamethylmelamine)

3D MOL for HMDB0256273 (Pentamethylmelamine)

3D SDF for HMDB0256273 (Pentamethylmelamine)

3D-SDF for HMDB0256273 (Pentamethylmelamine)

PDB for HMDB0256273 (Pentamethylmelamine)

3D PDB for HMDB0256273 (Pentamethylmelamine)

SMILES for HMDB0256273 (Pentamethylmelamine)

INCHI for HMDB0256273 (Pentamethylmelamine)

Structure for HMDB0256273 (Pentamethylmelamine)

3D Structure for HMDB0256273 (Pentamethylmelamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra