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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:15:54 UTC

Update Date

2021-09-26 23:06:51 UTC

HMDB ID

HMDB0253563

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ipazine

Description

Ipazine belongs to the class of organic compounds known as 1,3,5-triazine-2,4-diamines. These are aromatic compounds containing a 1,3,5-triazine ring which is 2,4-disusbtituted wit amine groups. Based on a literature review very few articles have been published on Ipazine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ipazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ipazine 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

HMDB0253563
     RDKit          3D
Ipazine
 34 34  0  0  0  0  0  0  0  0999 V2000
   -3.4665    1.9309    1.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0766    1.5324   -0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5073    0.2088   -0.2521 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2669   -0.9893   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4140   -2.2362   -0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1244    0.1187   -0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6818    0.0582   -1.8399 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6231   -0.0269   -2.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2063   -0.1070   -3.8061 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5654   -0.0560   -1.1841 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1434    0.0030    0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0913   -0.0239    1.1471 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5161   -0.1072    0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9233   -1.3392    0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9619    1.1581    0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1586    0.0879    0.3943 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4827    3.0535    1.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6836    1.6069    1.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4685    1.5933    1.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0011    1.5157   -0.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4098    2.2843   -0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6800   -0.9666    1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0689   -1.1120   -0.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9444   -3.1041    0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5088   -2.0711    0.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1647   -2.4181   -1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7637    0.0169    2.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0225   -0.1559    1.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9947   -1.5721    0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3065   -2.2126    0.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7717   -1.1619   -0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3163    0.9474   -0.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181    1.8798    0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7842    1.6644    0.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 11 16  2  0
 16  6  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  5 26  1  0
 12 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
M  END


  Mrv1652309112114162D          

 16 16  0  0  0  0            999 V2000
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 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
    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
   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253563

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN(CC)C1=NC(Cl)=NC(NC(C)C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H18ClN5/c1-5-16(6-2)10-14-8(11)13-9(15-10)12-7(3)4/h7H,5-6H2,1-4H3,(H,12,13,14,15)

> <INCHI_KEY>
OWYWGLHRNBIFJP-UHFFFAOYSA-N

> <FORMULA>
C10H18ClN5

> <MOLECULAR_WEIGHT>
243.74

> <EXACT_MASS>
243.1250733

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
26.388701109138736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
3.189675281

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.598629496609554

> <JCHEM_PKA_STRONGEST_BASIC>
3.028774131901853

> <JCHEM_POLAR_SURFACE_AREA>
53.940000000000005

> <JCHEM_REFRACTIVITY>
71.19919999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ipazine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253563
     RDKit          3D
Ipazine
 34 34  0  0  0  0  0  0  0  0999 V2000
   -3.4665    1.9309    1.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0766    1.5324   -0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5073    0.2088   -0.2521 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2669   -0.9893   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4140   -2.2362   -0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1244    0.1187   -0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6818    0.0582   -1.8399 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6231   -0.0269   -2.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2063   -0.1070   -3.8061 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5654   -0.0560   -1.1841 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1434    0.0030    0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0913   -0.0239    1.1471 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5161   -0.1072    0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9233   -1.3392    0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9619    1.1581    0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1586    0.0879    0.3943 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4827    3.0535    1.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6836    1.6069    1.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4685    1.5933    1.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0011    1.5157   -0.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4098    2.2843   -0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6800   -0.9666    1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0689   -1.1120   -0.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9444   -3.1041    0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5088   -2.0711    0.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1647   -2.4181   -1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7637    0.0169    2.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0225   -0.1559    1.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9947   -1.5721    0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3065   -2.2126    0.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7717   -1.1619   -0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3163    0.9474   -0.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181    1.8798    0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7842    1.6644    0.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 11 16  2  0
 16  6  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  5 26  1  0
 12 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
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   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   16 Cl   UNK     0       4.001  -0.770   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10    6                                                       
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    8                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0253563
HETATM    1  C1  UNL     1      -3.467   1.931   1.212  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.077   1.532  -0.190  1.00  0.00           C  
HETATM    3  N1  UNL     1      -2.507   0.209  -0.252  1.00  0.00           N  
HETATM    4  C3  UNL     1      -3.267  -0.989  -0.010  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.414  -2.236  -0.134  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.124   0.119  -0.565  1.00  0.00           C  
HETATM    7  N2  UNL     1      -0.682   0.058  -1.840  1.00  0.00           N  
HETATM    8  C6  UNL     1       0.623  -0.027  -2.155  1.00  0.00           C  
HETATM    9 CL1  UNL     1       1.206  -0.107  -3.806  1.00  0.00          CL  
HETATM   10  N3  UNL     1       1.565  -0.056  -1.184  1.00  0.00           N  
HETATM   11  C7  UNL     1       1.143   0.003   0.086  1.00  0.00           C  
HETATM   12  N4  UNL     1       2.091  -0.024   1.147  1.00  0.00           N  
HETATM   13  C8  UNL     1       3.516  -0.107   0.916  1.00  0.00           C  
HETATM   14  C9  UNL     1       3.923  -1.339   0.143  1.00  0.00           C  
HETATM   15  C10 UNL     1       3.962   1.158   0.208  1.00  0.00           C  
HETATM   16  N5  UNL     1      -0.159   0.088   0.394  1.00  0.00           N  
HETATM   17  H1  UNL     1      -3.483   3.054   1.215  1.00  0.00           H  
HETATM   18  H2  UNL     1      -2.684   1.607   1.918  1.00  0.00           H  
HETATM   19  H3  UNL     1      -4.468   1.593   1.466  1.00  0.00           H  
HETATM   20  H4  UNL     1      -4.001   1.516  -0.826  1.00  0.00           H  
HETATM   21  H5  UNL     1      -2.410   2.284  -0.611  1.00  0.00           H  
HETATM   22  H6  UNL     1      -3.680  -0.967   1.008  1.00  0.00           H  
HETATM   23  H7  UNL     1      -4.069  -1.112  -0.788  1.00  0.00           H  
HETATM   24  H8  UNL     1      -2.944  -3.104   0.297  1.00  0.00           H  
HETATM   25  H9  UNL     1      -1.509  -2.071   0.468  1.00  0.00           H  
HETATM   26  H10 UNL     1      -2.165  -2.418  -1.207  1.00  0.00           H  
HETATM   27  H11 UNL     1       1.764   0.017   2.136  1.00  0.00           H  
HETATM   28  H12 UNL     1       4.023  -0.156   1.899  1.00  0.00           H  
HETATM   29  H13 UNL     1       4.995  -1.572   0.368  1.00  0.00           H  
HETATM   30  H14 UNL     1       3.306  -2.213   0.435  1.00  0.00           H  
HETATM   31  H15 UNL     1       3.772  -1.162  -0.951  1.00  0.00           H  
HETATM   32  H16 UNL     1       4.316   0.947  -0.820  1.00  0.00           H  
HETATM   33  H17 UNL     1       3.118   1.880   0.129  1.00  0.00           H  
HETATM   34  H18 UNL     1       4.784   1.664   0.762  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4    6
CONECT    4    5   22   23
CONECT    5   24   25   26
CONECT    6    7    7   16
CONECT    7    8
CONECT    8    9   10   10
CONECT   10   11
CONECT   11   12   16   16
CONECT   12   13   27
CONECT   13   14   15   28
CONECT   14   29   30   31
CONECT   15   32   33   34
END

HMDB0253563
     RDKit          3D
Ipazine
 34 34  0  0  0  0  0  0  0  0999 V2000
   -3.4665    1.9309    1.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0766    1.5324   -0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5073    0.2088   -0.2521 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2669   -0.9893   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4140   -2.2362   -0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1244    0.1187   -0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6818    0.0582   -1.8399 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6231   -0.0269   -2.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2063   -0.1070   -3.8061 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5654   -0.0560   -1.1841 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1434    0.0030    0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0913   -0.0239    1.1471 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5161   -0.1072    0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9233   -1.3392    0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9619    1.1581    0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1586    0.0879    0.3943 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4827    3.0535    1.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6836    1.6069    1.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4685    1.5933    1.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0011    1.5157   -0.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4098    2.2843   -0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6800   -0.9666    1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0689   -1.1120   -0.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9444   -3.1041    0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5088   -2.0711    0.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1647   -2.4181   -1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7637    0.0169    2.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0225   -0.1559    1.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9947   -1.5721    0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3065   -2.2126    0.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7717   -1.1619   -0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3163    0.9474   -0.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181    1.8798    0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7842    1.6644    0.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 11 16  2  0
 16  6  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  5 26  1  0
 12 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
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Heptazine	MeSH

Chemical Formula

C₁₀H₁₈ClN₅

Average Molecular Weight

243.74

Monoisotopic Molecular Weight

243.1250733

IUPAC Name

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

Traditional Name

ipazine

CAS Registry Number

Not Available

SMILES

CCN(CC)C1=NC(Cl)=NC(NC(C)C)=N1

InChI Identifier

InChI=1S/C10H18ClN5/c1-5-16(6-2)10-14-8(11)13-9(15-10)12-7(3)4/h7H,5-6H2,1-4H3,(H,12,13,14,15)

InChI Key

OWYWGLHRNBIFJP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,3,5-triazine-2,4-diamines. These are aromatic compounds containing a 1,3,5-triazine ring which is 2,4-disusbtituted wit amine groups.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Triazines

Sub Class

Aminotriazines

Direct Parent

1,3,5-triazine-2,4-diamines

Alternative Parents

Substituents

2,4-diamine-s-triazine
Dialkylarylamine
Chloro-s-triazine
Halo-s-triazine
Secondary aliphatic/aromatic amine
N-aliphatic s-triazine
Aryl chloride
Aryl halide
1,3,5-triazine
Heteroaromatic compound
Azacycle
Secondary amine
Amine
Hydrocarbon derivative
Organonitrogen compound
Organochloride
Organohalogen compound
Organopnictogen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

1,3,5-triazines (CHEBI:82225 )
Triazine herbicides (C19103 )

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	3.65	ALOGPS
logP	3.19	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	14.6	ChemAxon
pKa (Strongest Basic)	3.03	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	53.94 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	71.2 m³·mol⁻¹	ChemAxon
Polarizability	26.39 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]+	154.74	30932474
DeepCCS	[M-H]-	152.382	30932474
DeepCCS	[M-2H]-	186.725	30932474
DeepCCS	[M+Na]+	161.929	30932474
AllCCS	[M+H]+	155.7	32859911
AllCCS	[M+H-H2O]+	152.3	32859911
AllCCS	[M+NH4]+	158.9	32859911
AllCCS	[M+Na]+	159.9	32859911
AllCCS	[M-H]-	155.5	32859911
AllCCS	[M+Na-2H]-	156.3	32859911
AllCCS	[M+HCOO]-	157.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.6038 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.75 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1592.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	258.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	134.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	154.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	60.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	503.9 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	656.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	63.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	804.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	367.8 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	1108.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	242.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	313.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	216.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	209.7 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	9.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ipazine	CCN(CC)C1=NC(Cl)=NC(NC(C)C)=N1	2499.0	Standard polar	33892256
Ipazine	CCN(CC)C1=NC(Cl)=NC(NC(C)C)=N1	1744.9	Standard non polar	33892256
Ipazine	CCN(CC)C1=NC(Cl)=NC(NC(C)C)=N1	1768.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ipazine,1TMS,isomer #1	CCN(CC)C1=NC(Cl)=NC(N(C(C)C)[Si](C)(C)C)=N1	1857.4	Semi standard non polar	33892256
Ipazine,1TMS,isomer #1	CCN(CC)C1=NC(Cl)=NC(N(C(C)C)[Si](C)(C)C)=N1	1931.5	Standard non polar	33892256
Ipazine,1TMS,isomer #1	CCN(CC)C1=NC(Cl)=NC(N(C(C)C)[Si](C)(C)C)=N1	2357.3	Standard polar	33892256
Ipazine,1TBDMS,isomer #1	CCN(CC)C1=NC(Cl)=NC(N(C(C)C)[Si](C)(C)C(C)(C)C)=N1	2021.5	Semi standard non polar	33892256
Ipazine,1TBDMS,isomer #1	CCN(CC)C1=NC(Cl)=NC(N(C(C)C)[Si](C)(C)C(C)(C)C)=N1	2158.7	Standard non polar	33892256
Ipazine,1TBDMS,isomer #1	CCN(CC)C1=NC(Cl)=NC(N(C(C)C)[Si](C)(C)C(C)(C)C)=N1	2472.5	Standard polar	33892256

Spectra

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

15156

KEGG Compound ID

C19103

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15950

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 Ipazine (HMDB0253563)

MOL for HMDB0253563 (Ipazine)

3D MOL for HMDB0253563 (Ipazine)

3D SDF for HMDB0253563 (Ipazine)

3D-SDF for HMDB0253563 (Ipazine)

PDB for HMDB0253563 (Ipazine)

3D PDB for HMDB0253563 (Ipazine)

SMILES for HMDB0253563 (Ipazine)

INCHI for HMDB0253563 (Ipazine)

Structure for HMDB0253563 (Ipazine)

3D Structure for HMDB0253563 (Ipazine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized