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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 06:11:42 UTC

Update Date

2023-02-21 17:31:08 UTC

HMDB ID

HMDB0062766

Secondary Accession Numbers

HMDB62766

Metabolite Identification

Common Name

4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol

Description

4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol, also known as 2-Hydroxyatrazine, is classified as a member of the 1,3,5-triazines. 1,3,5-triazines are compounds containing a triazine ring, which is a heterocyclic ring, similar to the six-member benzene ring but with three carbons replaced by nitrogen atoms, at ring positions 1, 3, and 5. 4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol is considered to be practically insoluble (in water) and relatively neutral

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0062766
     RDKit          3D
4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.3753    0.4238    0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0891   -0.8543    0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7646   -1.3459    0.3449 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6053   -0.6106   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7816    0.6036   -0.5592 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6950    1.3072   -0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165    2.5697   -1.4703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5331    0.8059   -0.7021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7291   -0.3933   -0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0453   -0.9168    0.0438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1665   -0.0931   -0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4281   -0.8879   -0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1164    1.1931    0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3719   -1.0999    0.1804 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4702    0.4867    1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0904    1.3273    0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8997    0.3790    1.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -1.6048    0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2463   -0.6886   -0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6381   -2.2874    0.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0507    2.6247   -2.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1371   -1.8654    0.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1300    0.1785   -1.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2090   -1.9612   -0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6882   -0.7685    1.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2698   -0.6026   -0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1894    2.0819   -0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1573    1.2598    0.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9461    1.1581    1.1712 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  9 14  2  0
 14  4  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  7 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
M  END

 
  Mrv1533006041520252D          
 
 14 14  0  0  0  0            999 V2000
   17.7255  -10.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0117  -11.2414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7255  -10.0035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4394  -11.2380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2943  -10.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0117   -9.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1532  -10.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2943  -10.0035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5805  -11.2414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0117   -8.7654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8670  -11.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1532  -10.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8666  -10.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1529  -11.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062766

> <DATABASE_NAME>
hmdb

> <SMILES>
CCNC1=NC(O)=NC(NC(C)C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)

> <INCHI_KEY>
NFMIMWNQWAWNDW-UHFFFAOYSA-N

> <FORMULA>
C8H15N5O

> <MOLECULAR_WEIGHT>
197.242

> <EXACT_MASS>
197.127660123

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
21.260576440727483

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(ethylamino)-6-[(propan-2-yl)amino]-1,3,5-triazin-2-ol

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.6642719500000005

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.557389146465614

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.155091876288893

> <JCHEM_PKA_STRONGEST_BASIC>
2.9870194598360333

> <JCHEM_POLAR_SURFACE_AREA>
82.96000000000001

> <JCHEM_REFRACTIVITY>
58.644099999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxyatrazine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062766
     RDKit          3D
4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.3753    0.4238    0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0891   -0.8543    0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7646   -1.3459    0.3449 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6053   -0.6106   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7816    0.6036   -0.5592 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6950    1.3072   -0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165    2.5697   -1.4703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5331    0.8059   -0.7021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7291   -0.3933   -0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0453   -0.9168    0.0438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1665   -0.0931   -0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4281   -0.8879   -0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1164    1.1931    0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3719   -1.0999    0.1804 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4702    0.4867    1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0904    1.3273    0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8997    0.3790    1.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -1.6048    0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2463   -0.6886   -0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6381   -2.2874    0.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0507    2.6247   -2.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1371   -1.8654    0.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1300    0.1785   -1.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2090   -1.9612   -0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6882   -0.7685    1.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2698   -0.6026   -0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1894    2.0819   -0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1573    1.2598    0.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9461    1.1581    1.1712 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  9 14  2  0
 14  4  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  7 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
M  END

HEADER    PROTEIN                                 04-JUN-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUN-15         0                                  
HETATM    1  C   UNK     0      33.088 -20.212   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      31.755 -20.984   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0      33.088 -18.673   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0      34.420 -20.978   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      30.416 -20.212   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      31.755 -17.901   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      35.753 -20.212   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      30.416 -18.673   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      29.084 -20.984   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      31.755 -16.362   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      37.085 -20.978   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      35.753 -18.667   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.751 -20.212   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.419 -20.984   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5                                                       
CONECT    3    1    6                                                       
CONECT    4    1    7                                                       
CONECT    5    2    8    9                                                  
CONECT    6    3   10    8                                                  
CONECT    7    4   11   12                                                  
CONECT    8    5    6                                                       
CONECT    9    5   13                                                       
CONECT   10    6                                                            
CONECT   11    7                                                            
CONECT   12    7                                                            
CONECT   13    9   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0062766
HETATM    1  C1  UNL     1       4.375   0.424   0.886  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.089  -0.854   0.152  1.00  0.00           C  
HETATM    3  N1  UNL     1       2.765  -1.346   0.345  1.00  0.00           N  
HETATM    4  C3  UNL     1       1.605  -0.611  -0.014  1.00  0.00           C  
HETATM    5  N2  UNL     1       1.782   0.604  -0.559  1.00  0.00           N  
HETATM    6  C4  UNL     1       0.695   1.307  -0.902  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.817   2.570  -1.470  1.00  0.00           O  
HETATM    8  N3  UNL     1      -0.533   0.806  -0.702  1.00  0.00           N  
HETATM    9  C5  UNL     1      -0.729  -0.393  -0.164  1.00  0.00           C  
HETATM   10  N4  UNL     1      -2.045  -0.917   0.044  1.00  0.00           N  
HETATM   11  C6  UNL     1      -3.166  -0.093  -0.353  1.00  0.00           C  
HETATM   12  C7  UNL     1      -4.428  -0.888  -0.031  1.00  0.00           C  
HETATM   13  C8  UNL     1      -3.116   1.193   0.436  1.00  0.00           C  
HETATM   14  N5  UNL     1       0.372  -1.100   0.180  1.00  0.00           N  
HETATM   15  H1  UNL     1       5.470   0.487   1.047  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.090   1.327   0.306  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.900   0.379   1.871  1.00  0.00           H  
HETATM   18  H4  UNL     1       4.851  -1.605   0.442  1.00  0.00           H  
HETATM   19  H5  UNL     1       4.246  -0.689  -0.948  1.00  0.00           H  
HETATM   20  H6  UNL     1       2.638  -2.287   0.768  1.00  0.00           H  
HETATM   21  H7  UNL     1       1.051   2.625  -2.463  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.137  -1.865   0.471  1.00  0.00           H  
HETATM   23  H9  UNL     1      -3.130   0.179  -1.427  1.00  0.00           H  
HETATM   24  H10 UNL     1      -4.209  -1.961  -0.211  1.00  0.00           H  
HETATM   25  H11 UNL     1      -4.688  -0.768   1.049  1.00  0.00           H  
HETATM   26  H12 UNL     1      -5.270  -0.603  -0.678  1.00  0.00           H  
HETATM   27  H13 UNL     1      -3.189   2.082  -0.220  1.00  0.00           H  
HETATM   28  H14 UNL     1      -2.157   1.260   0.973  1.00  0.00           H  
HETATM   29  H15 UNL     1      -3.946   1.158   1.171  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20
CONECT    4    5    5   14
CONECT    5    6
CONECT    6    7    8    8
CONECT    7   21
CONECT    8    9
CONECT    9   10   14   14
CONECT   10   11   22
CONECT   11   12   13   23
CONECT   12   24   25   26
CONECT   13   27   28   29
END

HMDB0062766
     RDKit          3D
4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.3753    0.4238    0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0891   -0.8543    0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7646   -1.3459    0.3449 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6053   -0.6106   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7816    0.6036   -0.5592 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6950    1.3072   -0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165    2.5697   -1.4703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5331    0.8059   -0.7021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7291   -0.3933   -0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0453   -0.9168    0.0438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1665   -0.0931   -0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4281   -0.8879   -0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1164    1.1931    0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3719   -1.0999    0.1804 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4702    0.4867    1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0904    1.3273    0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8997    0.3790    1.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -1.6048    0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2463   -0.6886   -0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6381   -2.2874    0.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0507    2.6247   -2.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1371   -1.8654    0.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1300    0.1785   -1.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2090   -1.9612   -0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6882   -0.7685    1.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2698   -0.6026   -0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1894    2.0819   -0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1573    1.2598    0.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9461    1.1581    1.1712 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  9 14  2  0
 14  4  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  7 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Hydroxyatrazine	ChEBI
4-(Ethylamino)-2-hydroxy-6-(isopropylamino)-1,3,5-triazine	ChEBI
4-(Ethylamino)-6-(isopropylamino)-S-triazin-2-ol	ChEBI
Hydroxyatrazine	ChEBI
Hydroxydechloroatrazine	ChEBI
2-Hydroxy-4-(ethylamino)-6-(isopropylamino)-S-triazine	MeSH, HMDB

Chemical Formula

C₈H₁₅N₅O

Average Molecular Weight

197.242

Monoisotopic Molecular Weight

197.127660123

IUPAC Name

4-(ethylamino)-6-[(propan-2-yl)amino]-1,3,5-triazin-2-ol

Traditional Name

2-hydroxyatrazine

CAS Registry Number

2163-68-0

SMILES

CCNC1=NC(O)=NC(NC(C)C)=N1

InChI Identifier

InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)

InChI Key

NFMIMWNQWAWNDW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,3,5-triazines. 1,3,5-Triazines are compounds containing a triazine ring, which is a heterocyclic ring, similar to the six-member benzene ring but with three carbons replaced by nitrogen atoms, at ring positions 1, 3, and 5.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Triazines

Sub Class

1,3,5-triazines

Direct Parent

1,3,5-triazines

Alternative Parents

Substituents

1,3,5-triazine
Heteroaromatic compound
Azacycle
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:18316 )
monohydroxy-1,3,5-triazine (CHEBI:18316 )
a small molecule (HYDROXYATRAZINE )

Ontology

Not Available

Exogenous (HMDB: HMDB0062766)

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	0.3 g/l	ALOGPS
LogP	1.69	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.69	ALOGPS
logP	1.66	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	14.16	ChemAxon
pKa (Strongest Basic)	2.99	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	82.96 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	58.64 m³·mol⁻¹	ChemAxon
Polarizability	21.26 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
DarkChem	[M+H]+	145.566	31661259
DarkChem	[M-H]-	145.569	31661259
DeepCCS	[M+H]+	147.47	30932474
DeepCCS	[M-H]-	143.643	30932474
DeepCCS	[M-2H]-	180.855	30932474
DeepCCS	[M+Na]+	156.393	30932474
AllCCS	[M+H]+	145.9	32859911
AllCCS	[M+H-H2O]+	142.1	32859911
AllCCS	[M+NH4]+	149.5	32859911
AllCCS	[M+Na]+	150.5	32859911
AllCCS	[M-H]-	145.4	32859911
AllCCS	[M+Na-2H]-	146.4	32859911
AllCCS	[M+HCOO]-	147.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm √ó 2.1 mm; 1.7 Œºmparticle diameter). Predicted by Afia on May 17, 2022.	2.46 minutes	32390414
Predicted by Siyang on May 30, 2022	10.5426 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.06 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	753.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	280.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	65.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	157.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	42.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	302.6 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	383.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	209.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	681.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	273.7 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	974.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	177.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	208.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	421.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	337.2 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	204.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol	CCNC1=NC(O)=NC(NC(C)C)=N1	2891.5	Standard polar	33892256
4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol	CCNC1=NC(O)=NC(NC(C)C)=N1	1765.7	Standard non polar	33892256
4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol	CCNC1=NC(O)=NC(NC(C)C)=N1	1703.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol,1TMS,isomer #1	CCNC1=NC(NC(C)C)=NC(O[Si](C)(C)C)=N1	1877.7	Semi standard non polar	33892256
4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol,1TMS,isomer #2	CCN(C1=NC(O)=NC(NC(C)C)=N1)[Si](C)(C)C	1917.9	Semi standard non polar	33892256
4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol,1TMS,isomer #3	CCNC1=NC(O)=NC(N(C(C)C)[Si](C)(C)C)=N1	1925.4	Semi standard non polar	33892256
4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol,2TMS,isomer #1	CCN(C1=NC(NC(C)C)=NC(O[Si](C)(C)C)=N1)[Si](C)(C)C	1872.9	Semi standard non polar	33892256
4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol,2TMS,isomer #1	CCN(C1=NC(NC(C)C)=NC(O[Si](C)(C)C)=N1)[Si](C)(C)C	1821.7	Standard non polar	33892256
4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol,2TMS,isomer #1	CCN(C1=NC(NC(C)C)=NC(O[Si](C)(C)C)=N1)[Si](C)(C)C	2636.1	Standard polar	33892256
4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol,2TMS,isomer #2	CCNC1=NC(O[Si](C)(C)C)=NC(N(C(C)C)[Si](C)(C)C)=N1	1871.1	Semi standard non polar	33892256
4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol,2TMS,isomer #2	CCNC1=NC(O[Si](C)(C)C)=NC(N(C(C)C)[Si](C)(C)C)=N1	1782.5	Standard non polar	33892256
4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol,2TMS,isomer #2	CCNC1=NC(O[Si](C)(C)C)=NC(N(C(C)C)[Si](C)(C)C)=N1	2637.9	Standard polar	33892256
4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol,2TMS,isomer #3	CCN(C1=NC(O)=NC(N(C(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	1926.1	Semi standard non polar	33892256
4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol,2TMS,isomer #3	CCN(C1=NC(O)=NC(N(C(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	1953.2	Standard non polar	33892256
4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol,2TMS,isomer #3	CCN(C1=NC(O)=NC(N(C(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	2401.8	Standard polar	33892256
4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol,3TMS,isomer #1	CCN(C1=NC(O[Si](C)(C)C)=NC(N(C(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	1928.3	Semi standard non polar	33892256
4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol,3TMS,isomer #1	CCN(C1=NC(O[Si](C)(C)C)=NC(N(C(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	1945.7	Standard non polar	33892256
4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol,3TMS,isomer #1	CCN(C1=NC(O[Si](C)(C)C)=NC(N(C(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	2347.5	Standard polar	33892256
4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol,1TBDMS,isomer #1	CCNC1=NC(NC(C)C)=NC(O[Si](C)(C)C(C)(C)C)=N1	2051.8	Semi standard non polar	33892256
4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol,1TBDMS,isomer #2	CCN(C1=NC(O)=NC(NC(C)C)=N1)[Si](C)(C)C(C)(C)C	2084.8	Semi standard non polar	33892256
4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol,1TBDMS,isomer #3	CCNC1=NC(O)=NC(N(C(C)C)[Si](C)(C)C(C)(C)C)=N1	2125.3	Semi standard non polar	33892256
4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol,2TBDMS,isomer #1	CCN(C1=NC(NC(C)C)=NC(O[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	2218.3	Semi standard non polar	33892256
4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol,2TBDMS,isomer #1	CCN(C1=NC(NC(C)C)=NC(O[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	2212.9	Standard non polar	33892256
4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol,2TBDMS,isomer #1	CCN(C1=NC(NC(C)C)=NC(O[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	2776.9	Standard polar	33892256
4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol,2TBDMS,isomer #2	CCNC1=NC(O[Si](C)(C)C(C)(C)C)=NC(N(C(C)C)[Si](C)(C)C(C)(C)C)=N1	2230.2	Semi standard non polar	33892256
4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol,2TBDMS,isomer #2	CCNC1=NC(O[Si](C)(C)C(C)(C)C)=NC(N(C(C)C)[Si](C)(C)C(C)(C)C)=N1	2202.8	Standard non polar	33892256
4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol,2TBDMS,isomer #2	CCNC1=NC(O[Si](C)(C)C(C)(C)C)=NC(N(C(C)C)[Si](C)(C)C(C)(C)C)=N1	2774.5	Standard polar	33892256
4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol,2TBDMS,isomer #3	CCN(C1=NC(O)=NC(N(C(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	2297.0	Semi standard non polar	33892256
4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol,2TBDMS,isomer #3	CCN(C1=NC(O)=NC(N(C(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	2382.0	Standard non polar	33892256
4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol,2TBDMS,isomer #3	CCN(C1=NC(O)=NC(N(C(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	2573.4	Standard polar	33892256
4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol,3TBDMS,isomer #1	CCN(C1=NC(O[Si](C)(C)C(C)(C)C)=NC(N(C(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	2452.8	Semi standard non polar	33892256
4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol,3TBDMS,isomer #1	CCN(C1=NC(O[Si](C)(C)C(C)(C)C)=NC(N(C(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	2559.0	Standard non polar	33892256
4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol,3TBDMS,isomer #1	CCN(C1=NC(O[Si](C)(C)C(C)(C)C)=NC(N(C(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	2625.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol GC-EI-TOF (Non-derivatized)	splash10-004m-2943000000-f86dd89ef589f060ad0e	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol GC-EI-TOF (Non-derivatized)	splash10-0udm-2930000000-8fa3fa69447a2c00d24d	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol GC-EI-TOF (Non-derivatized)	splash10-0f92-4911000000-8039b9febfa07df1dfef	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol GC-EI-TOF (Non-derivatized)	splash10-0h01-3922000000-a58f80dde976cf3482c9	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol GC-EI-TOF (Non-derivatized)	splash10-004j-3923000000-ed37bdcf5878b9e30d53	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol GC-EI-TOF (Non-derivatized)	splash10-0002-2922000000-10a0c4b3ca7b9eeb0838	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol GC-EI-TOF (Non-derivatized)	splash10-004m-2943000000-f86dd89ef589f060ad0e	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol GC-EI-TOF (Non-derivatized)	splash10-0udm-2930000000-8fa3fa69447a2c00d24d	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol GC-EI-TOF (Non-derivatized)	splash10-0f92-4911000000-8039b9febfa07df1dfef	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol GC-EI-TOF (Non-derivatized)	splash10-0h01-3922000000-a58f80dde976cf3482c9	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol GC-EI-TOF (Non-derivatized)	splash10-004j-3923000000-ed37bdcf5878b9e30d53	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol GC-EI-TOF (Non-derivatized)	splash10-0002-2922000000-10a0c4b3ca7b9eeb0838	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f89-2900000000-903284e84125f00053d8	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol GC-MS (1 TMS) - 70eV, Positive	splash10-0udi-6690000000-8911135342137aee542a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol LC-ESI-ITFT , negative-QTOF	splash10-0ugj-1900000000-8d2e6e8781fe4a7b85da	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol LC-ESI-ITFT , negative-QTOF	splash10-0002-0900000000-64549c9ec8345bb7a127	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol LC-ESI-ITFT , negative-QTOF	splash10-0002-0900000000-d5fc17522bb51634b00a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol LC-ESI-ITFT , negative-QTOF	splash10-0002-1900000000-2c17872516cbb4cbc6a9	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol LC-ESI-ITFT , negative-QTOF	splash10-001i-9400000000-38769d704f2257c02159	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol LC-ESI-ITFT , negative-QTOF	splash10-001i-9000000000-e7765ef155a6a4fa242e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol LC-ESI-ITFT , negative-QTOF	splash10-001i-9000000000-c9e81ee7f894941ffb45	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol LC-ESI-ITFT , negative-QTOF	splash10-0002-0900000000-552a7fe608d77210215a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol LC-ESI-ITFT , negative-QTOF	splash10-0002-0900000000-1097b3bf9a60833d8bcb	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol LC-ESI-ITFT , negative-QTOF	splash10-0002-2900000000-f2e8a75d0e206d470b04	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol LC-ESI-ITFT , negative-QTOF	splash10-001i-9000000000-7831840bb336d6ae8426	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol LC-ESI-QQ , negative-QTOF	splash10-0002-0900000000-29939040c55a2bee838f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol LC-ESI-QQ , negative-QTOF	splash10-0002-2900000000-e28621caad476d6a130d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol LC-ESI-QQ , negative-QTOF	splash10-01q9-9600000000-725e3ff10b6c5f931c5d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol LC-ESI-QQ , negative-QTOF	splash10-001i-9000000000-bd26a04c67cde316f853	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol LC-ESI-QQ , negative-QTOF	splash10-00lr-9000000000-46b54316c345acb7ffb6	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol LC-ESI-QFT , negative-QTOF	splash10-0002-0900000000-7870788ac0e256c80d32	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol LC-ESI-ITFT , positive-QTOF	splash10-0a4i-0900000000-f7a27bfdc07a4e8b2aab	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol LC-ESI-ITFT , positive-QTOF	splash10-0002-0900000000-4b34d2720959ef6a5865	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol 10V, Positive-QTOF	splash10-0002-0900000000-b3dd761ab88857f9bad0	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol 20V, Positive-QTOF	splash10-0a4i-1900000000-cd0ca4bf6cec1caedfb7	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol 40V, Positive-QTOF	splash10-03du-7900000000-be59cfe827dc3cb3ec67	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol 10V, Negative-QTOF	splash10-0udi-3900000000-2688d8db106dd3eef956	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol 20V, Negative-QTOF	splash10-052f-9300000000-8a8866688fa37778b4ba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol 40V, Negative-QTOF	splash10-052f-9200000000-d0f3f0169a43e5d83aa9	2016-08-03	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

Not Available

KEGG Compound ID

C06552

BioCyc ID

HYDROXYATRAZINE

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16553

PDB ID

Not Available

ChEBI ID

18316

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

Not Available

Showing metabocard for 4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol (HMDB0062766)

MOL for HMDB0062766 (4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol)

3D MOL for HMDB0062766 (4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol)

3D SDF for HMDB0062766 (4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol)

3D-SDF for HMDB0062766 (4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol)

PDB for HMDB0062766 (4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol)

3D PDB for HMDB0062766 (4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol)

SMILES for HMDB0062766 (4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol)

INCHI for HMDB0062766 (4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol)

Structure for HMDB0062766 (4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol)

3D Structure for HMDB0062766 (4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra