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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:03:46 UTC

Update Date

2021-09-26 23:01:19 UTC

HMDB ID

HMDB0250090

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Chlorazine

Description

Chlorazine, also known as aminazine or contomin, 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 a small amount of articles have been published on Chlorazine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Chlorazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Chlorazine 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

HMDB0250090
     RDKit          3D
Chlorazine
 37 37  0  0  0  0  0  0  0  0999 V2000
    4.6438   -0.7975    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4642   -0.8504    0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3275   -0.0594    0.6544 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3498    1.3688    0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2315    2.0865   -0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1493   -0.6966    0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1778   -1.9729   -0.2383 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0457   -2.6050   -0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1155   -4.2509   -1.1912 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1076   -1.9508   -0.6081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1779   -0.6852   -0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4833   -0.0936   -0.1501 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8837    0.9197   -1.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0118    2.2508   -0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4076   -0.5605    0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5093   -1.3502    0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0597   -0.0908    0.1957 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8752    0.1394   -0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5613   -1.0382    0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6002   -1.5901   -0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -0.6447    2.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887   -1.9551    1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3083    1.7994    0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6276    1.6508    1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2598    2.3155    0.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2763    1.6659   -1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7921    3.1225   -0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1692    0.9960   -1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8836    0.7403   -1.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4842    3.0266   -0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5533    2.0729    0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9569    2.5264   -0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8601    0.2997    1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8913   -1.2243    1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8250   -0.8255   -0.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3695   -1.3770    0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1494   -2.3623   -0.1060 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
 12 15  1  0
 15 16  1  0
 11 17  2  0
 17  6  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  5 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
M  END


  Mrv1652309112109042D          

 17 17  0  0  0  0            999 V2000
    0.0000    3.3000    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
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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  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
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250090

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H20ClN5/c1-5-16(6-2)10-13-9(12)14-11(15-10)17(7-3)8-4/h5-8H2,1-4H3

> <INCHI_KEY>
QHXDTLYEHWXDSO-UHFFFAOYSA-N

> <FORMULA>
C11H20ClN5

> <MOLECULAR_WEIGHT>
257.77

> <EXACT_MASS>
257.1407234

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
28.222916940567167

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-N2,N2,N4,N4-tetraethyl-1,3,5-triazine-2,4-diamine

> <ALOGPS_LOGP>
4.33

> <JCHEM_LOGP>
3.765173942333333

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.884380943811122

> <JCHEM_POLAR_SURFACE_AREA>
45.150000000000006

> <JCHEM_REFRACTIVITY>
75.7638

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorazine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250090
     RDKit          3D
Chlorazine
 37 37  0  0  0  0  0  0  0  0999 V2000
    4.6438   -0.7975    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4642   -0.8504    0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3275   -0.0594    0.6544 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3498    1.3688    0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2315    2.0865   -0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1493   -0.6966    0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1778   -1.9729   -0.2383 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0457   -2.6050   -0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1155   -4.2509   -1.1912 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1076   -1.9508   -0.6081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1779   -0.6852   -0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4833   -0.0936   -0.1501 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8837    0.9197   -1.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0118    2.2508   -0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4076   -0.5605    0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5093   -1.3502    0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0597   -0.0908    0.1957 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8752    0.1394   -0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5613   -1.0382    0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6002   -1.5901   -0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -0.6447    2.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887   -1.9551    1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3083    1.7994    0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6276    1.6508    1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2598    2.3155    0.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2763    1.6659   -1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7921    3.1225   -0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1692    0.9960   -1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8836    0.7403   -1.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4842    3.0266   -0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5533    2.0729    0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9569    2.5264   -0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8601    0.2997    1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8913   -1.2243    1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8250   -0.8255   -0.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3695   -1.3770    0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1494   -2.3623   -0.1060 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
 12 15  1  0
 15 16  1  0
 11 17  2  0
 17  6  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  5 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 16 37  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       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   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       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   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 Cl   UNK     0      -1.334  -0.770   0.000  0.00  0.00          Cl+0
HETATM   13  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+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   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10    6                                                       
CONECT   12   10                                                            
CONECT   13    8   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17                                                       
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0250090
HETATM    1  C1  UNL     1       4.644  -0.797   0.101  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.464  -0.850   0.991  1.00  0.00           C  
HETATM    3  N1  UNL     1       2.327  -0.059   0.654  1.00  0.00           N  
HETATM    4  C3  UNL     1       2.350   1.369   0.750  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.232   2.087  -0.218  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.149  -0.697   0.189  1.00  0.00           C  
HETATM    7  N2  UNL     1       1.178  -1.973  -0.238  1.00  0.00           N  
HETATM    8  C6  UNL     1       0.046  -2.605  -0.641  1.00  0.00           C  
HETATM    9 CL1  UNL     1       0.115  -4.251  -1.191  1.00  0.00          CL  
HETATM   10  N3  UNL     1      -1.108  -1.951  -0.608  1.00  0.00           N  
HETATM   11  C7  UNL     1      -1.178  -0.685  -0.189  1.00  0.00           C  
HETATM   12  N4  UNL     1      -2.483  -0.094  -0.150  1.00  0.00           N  
HETATM   13  C8  UNL     1      -2.884   0.920  -1.079  1.00  0.00           C  
HETATM   14  C9  UNL     1      -3.012   2.251  -0.340  1.00  0.00           C  
HETATM   15  C10 UNL     1      -3.408  -0.560   0.858  1.00  0.00           C  
HETATM   16  C11 UNL     1      -4.509  -1.350   0.203  1.00  0.00           C  
HETATM   17  N5  UNL     1      -0.060  -0.091   0.196  1.00  0.00           N  
HETATM   18  H1  UNL     1       4.875   0.139  -0.394  1.00  0.00           H  
HETATM   19  H2  UNL     1       5.561  -1.038   0.722  1.00  0.00           H  
HETATM   20  H3  UNL     1       4.600  -1.590  -0.688  1.00  0.00           H  
HETATM   21  H4  UNL     1       3.789  -0.645   2.068  1.00  0.00           H  
HETATM   22  H5  UNL     1       3.189  -1.955   1.074  1.00  0.00           H  
HETATM   23  H6  UNL     1       1.308   1.799   0.638  1.00  0.00           H  
HETATM   24  H7  UNL     1       2.628   1.651   1.790  1.00  0.00           H  
HETATM   25  H8  UNL     1       4.260   2.316   0.205  1.00  0.00           H  
HETATM   26  H9  UNL     1       3.276   1.666  -1.229  1.00  0.00           H  
HETATM   27  H10 UNL     1       2.792   3.123  -0.370  1.00  0.00           H  
HETATM   28  H11 UNL     1      -2.169   0.996  -1.938  1.00  0.00           H  
HETATM   29  H12 UNL     1      -3.884   0.740  -1.545  1.00  0.00           H  
HETATM   30  H13 UNL     1      -3.484   3.027  -0.984  1.00  0.00           H  
HETATM   31  H14 UNL     1      -3.553   2.073   0.589  1.00  0.00           H  
HETATM   32  H15 UNL     1      -1.957   2.526  -0.056  1.00  0.00           H  
HETATM   33  H16 UNL     1      -3.860   0.300   1.356  1.00  0.00           H  
HETATM   34  H17 UNL     1      -2.891  -1.224   1.593  1.00  0.00           H  
HETATM   35  H18 UNL     1      -4.825  -0.826  -0.709  1.00  0.00           H  
HETATM   36  H19 UNL     1      -5.370  -1.377   0.888  1.00  0.00           H  
HETATM   37  H20 UNL     1      -4.149  -2.362  -0.106  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   21   22
CONECT    3    4    6
CONECT    4    5   23   24
CONECT    5   25   26   27
CONECT    6    7    7   17
CONECT    7    8
CONECT    8    9   10   10
CONECT   10   11
CONECT   11   12   17   17
CONECT   12   13   15
CONECT   13   14   28   29
CONECT   14   30   31   32
CONECT   15   16   33   34
CONECT   16   35   36   37
END

HMDB0250090
     RDKit          3D
Chlorazine
 37 37  0  0  0  0  0  0  0  0999 V2000
    4.6438   -0.7975    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4642   -0.8504    0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3275   -0.0594    0.6544 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3498    1.3688    0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2315    2.0865   -0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1493   -0.6966    0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1778   -1.9729   -0.2383 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0457   -2.6050   -0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1155   -4.2509   -1.1912 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1076   -1.9508   -0.6081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1779   -0.6852   -0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4833   -0.0936   -0.1501 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8837    0.9197   -1.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0118    2.2508   -0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4076   -0.5605    0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5093   -1.3502    0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0597   -0.0908    0.1957 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8752    0.1394   -0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5613   -1.0382    0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6002   -1.5901   -0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -0.6447    2.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887   -1.9551    1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3083    1.7994    0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6276    1.6508    1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2598    2.3155    0.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2763    1.6659   -1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7921    3.1225   -0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1692    0.9960   -1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8836    0.7403   -1.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4842    3.0266   -0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5533    2.0729    0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9569    2.5264   -0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8601    0.2997    1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8913   -1.2243    1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8250   -0.8255   -0.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3695   -1.3770    0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1494   -2.3623   -0.1060 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
 12 15  1  0
 15 16  1  0
 11 17  2  0
 17  6  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  5 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Aminazine	HMDB
Chlordelazine	HMDB
Chlorpromazine	HMDB
Chlorpromazine hydrochloride	HMDB
Contomin	HMDB
Fenactil	HMDB
Hydrochloride, chlorpromazine	HMDB
Largactil	HMDB
Propaphenin	HMDB
Thorazine	HMDB

Chemical Formula

C₁₁H₂₀ClN₅

Average Molecular Weight

257.77

Monoisotopic Molecular Weight

257.1407234

IUPAC Name

6-chloro-N2,N2,N4,N4-tetraethyl-1,3,5-triazine-2,4-diamine

Traditional Name

chlorazine

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C11H20ClN5/c1-5-16(6-2)10-13-9(12)14-11(15-10)17(7-3)8-4/h5-8H2,1-4H3

InChI Key

QHXDTLYEHWXDSO-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
N-aliphatic s-triazine
Aryl chloride
Aryl halide
1,3,5-triazine
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Organochloride
Organohalogen compound
Organopnictogen compound
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	4.33	ALOGPS
logP	3.77	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Basic)	2.88	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	45.15 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	75.76 m³·mol⁻¹	ChemAxon
Polarizability	28.22 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]+	159.537	30932474
DeepCCS	[M-H]-	157.179	30932474
DeepCCS	[M-2H]-	190.102	30932474
DeepCCS	[M+Na]+	165.631	30932474
AllCCS	[M+H]+	158.5	32859911
AllCCS	[M+H-H2O]+	155.1	32859911
AllCCS	[M+NH4]+	161.7	32859911
AllCCS	[M+Na]+	162.6	32859911
AllCCS	[M-H]-	159.4	32859911
AllCCS	[M+Na-2H]-	160.1	32859911
AllCCS	[M+HCOO]-	160.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	13.4874 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.66 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1966.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	336.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	175.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	202.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	83.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	668.6 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	772.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	70.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1056.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	448.9 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	1343.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	335.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	425.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	259.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	324.2 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	7.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Chlorazine	CCN(CC)C1=NC(=NC(Cl)=N1)N(CC)CC	2305.4	Standard polar	33892256
Chlorazine	CCN(CC)C1=NC(=NC(Cl)=N1)N(CC)CC	1816.9	Standard non polar	33892256
Chlorazine	CCN(CC)C1=NC(=NC(Cl)=N1)N(CC)CC	1801.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Chlorazine GC-MS (Non-derivatized) - 70eV, Positive	splash10-002b-9370000000-43392a755dbf5fcd6c1a	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chlorazine 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorazine 10V, Positive-QTOF	splash10-0a4i-0090000000-13839974d480e1b4af69	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorazine 20V, Positive-QTOF	splash10-0a4i-0090000000-13839974d480e1b4af69	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorazine 40V, Positive-QTOF	splash10-0udi-3290000000-16ffcc5e77c9f3cd2a01	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorazine 10V, Negative-QTOF	splash10-0a4i-0090000000-2718596fa306fbd9f7a1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorazine 20V, Negative-QTOF	splash10-0a59-4090000000-8005c969cc930c3731d9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorazine 40V, Negative-QTOF	splash10-00lv-9320000000-14a2fb7823f79fa12bdc	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

10902

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11380

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 Chlorazine (HMDB0250090)

MOL for HMDB0250090 (Chlorazine)

3D MOL for HMDB0250090 (Chlorazine)

3D SDF for HMDB0250090 (Chlorazine)

3D-SDF for HMDB0250090 (Chlorazine)

PDB for HMDB0250090 (Chlorazine)

3D PDB for HMDB0250090 (Chlorazine)

SMILES for HMDB0250090 (Chlorazine)

INCHI for HMDB0250090 (Chlorazine)

Structure for HMDB0250090 (Chlorazine)

3D Structure for HMDB0250090 (Chlorazine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra