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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:10:24 UTC

Update Date

2019-07-23 07:15:30 UTC

HMDB ID

HMDB0060974

Secondary Accession Numbers

HMDB60974

Metabolite Identification

Common Name

cycloguanil

Description

cycloguanil, also known as malarone, belongs to the class of organic compounds known as aminotriazines. These are organic compounds containing an amino group attached to a triazine ring. Proguanil hydrochloride is marketed as Paludrine by AstraZeneca. cycloguanil is a very strong basic compound (based on its pKa). cycloguanil is a metabolite of proguanil. Proguanil (chlorguanide, chloroguanide) is a prophylactic antimalarial drug. Proguanil is effective against sporozoites. When taken it is converted to the active metabolite cycloguanil.

Structure

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

HMDB0060974
     RDKit          3D
cycloguanil
 31 32  0  0  0  0  0  0  0  0999 V2000
   -1.8933   -0.5551   -1.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991   -0.4375   -0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9579   -1.8059    0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2895    0.1837    0.6611 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5859    1.5573    0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7454    2.0257    0.7823 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5645    2.3868   -0.0795 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3097    1.8156   -0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6191    2.5618   -0.8989 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1297    0.4244   -0.1660 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915   -0.0398    0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0104   -0.4481   -0.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2974   -0.9044   -0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8185   -0.9688    0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4592   -1.5476    0.8239 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0169   -0.5656    1.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7302   -0.1108    1.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7328    0.4333   -2.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4908   -1.4015   -2.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9945   -0.6851   -1.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7162   -1.6979    1.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1345   -2.2653   -0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8807   -2.4337    0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7865   -0.3677    1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4426    1.3656    1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7800    3.4085   -0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5243    2.1042   -1.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5751   -0.3876   -1.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9269   -1.2206   -1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4515   -0.6267    2.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1125    0.2029    2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  5  7  1  0
  7  8  1  0
  8  9  2  3
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 10  2  1  0
 17 11  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  6 25  1  0
  7 26  1  0
  9 27  1  0
 12 28  1  0
 13 29  1  0
 16 30  1  0
 17 31  1  0
M  END


  Mrv0541 07091309102D          

 17 18  0  0  0  0            999 V2000
    4.3848    3.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545    2.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   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
    3.5724    2.0625    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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  7  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  2  0  0  0  0
 15  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16  9  1  0  0  0  0
 16 11  1  0  0  0  0
 17  8  1  0  0  0  0
 17 10  1  0  0  0  0
 17 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060974

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)NC(=N)NC(=N)N1C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14ClN5/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h3-6H,1-2H3,(H4,13,14,15,16)

> <INCHI_KEY>
QMNFFXRFOJIOKZ-UHFFFAOYSA-N

> <FORMULA>
C11H14ClN5

> <MOLECULAR_WEIGHT>
251.715

> <EXACT_MASS>
251.09377318

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
25.45468215147672

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-chlorophenyl)-6,6-dimethyl-1,3,5-triazinane-2,4-diimine

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
2.194821534

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.236879326666307

> <JCHEM_POLAR_SURFACE_AREA>
75

> <JCHEM_REFRACTIVITY>
89.42519999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cycloguanil

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060974
     RDKit          3D
cycloguanil
 31 32  0  0  0  0  0  0  0  0999 V2000
   -1.8933   -0.5551   -1.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991   -0.4375   -0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9579   -1.8059    0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2895    0.1837    0.6611 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5859    1.5573    0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7454    2.0257    0.7823 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5645    2.3868   -0.0795 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3097    1.8156   -0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6191    2.5618   -0.8989 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1297    0.4244   -0.1660 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915   -0.0398    0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0104   -0.4481   -0.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2974   -0.9044   -0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8185   -0.9688    0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4592   -1.5476    0.8239 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0169   -0.5656    1.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7302   -0.1108    1.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7328    0.4333   -2.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4908   -1.4015   -2.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9945   -0.6851   -1.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7162   -1.6979    1.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1345   -2.2653   -0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8807   -2.4337    0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7865   -0.3677    1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4426    1.3656    1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7800    3.4085   -0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5243    2.1042   -1.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5751   -0.3876   -1.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9269   -1.2206   -1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4515   -0.6267    2.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1125    0.2029    2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  5  7  1  0
  7  8  1  0
  8  9  2  3
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 10  2  1  0
 17 11  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  6 25  1  0
  7 26  1  0
  9 27  1  0
 12 28  1  0
 13 29  1  0
 16 30  1  0
 17 31  1  0
M  END

HEADER    PROTEIN                                 09-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUL-13         0                                  
HETATM    1  C   UNK     0       8.185   7.197   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.195   5.483   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   12 Cl   UNK     0       5.335   0.000   0.000  0.00  0.00          Cl+0
HETATM   13  N   UNK     0       5.335  10.780   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       2.667   6.160   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       4.001   8.470   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       6.668   8.470   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       5.335   6.160   0.000  0.00  0.00           N+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3    5    7                                                       
CONECT    4    6    7                                                       
CONECT    5    3    8                                                       
CONECT    6    4    8                                                       
CONECT    7    3    4   12                                                  
CONECT    8    5    6   17                                                  
CONECT    9   13   15   16                                                  
CONECT   10   14   15   17                                                  
CONECT   11    1    2   16   17                                             
CONECT   12    7                                                            
CONECT   13    9                                                            
CONECT   14   10                                                            
CONECT   15    9   10                                                       
CONECT   16    9   11                                                       
CONECT   17    8   10   11                                                  
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0060974
HETATM    1  C1  UNL     1      -1.893  -0.555  -1.571  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.299  -0.437  -0.197  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.958  -1.806   0.379  1.00  0.00           C  
HETATM    4  N1  UNL     1      -2.290   0.184   0.661  1.00  0.00           N  
HETATM    5  C4  UNL     1      -2.586   1.557   0.467  1.00  0.00           C  
HETATM    6  N2  UNL     1      -3.745   2.026   0.782  1.00  0.00           N  
HETATM    7  N3  UNL     1      -1.564   2.387  -0.079  1.00  0.00           N  
HETATM    8  C5  UNL     1      -0.310   1.816  -0.404  1.00  0.00           C  
HETATM    9  N4  UNL     1       0.619   2.562  -0.899  1.00  0.00           N  
HETATM   10  N5  UNL     1      -0.130   0.424  -0.166  1.00  0.00           N  
HETATM   11  C6  UNL     1       1.192  -0.040   0.087  1.00  0.00           C  
HETATM   12  C7  UNL     1       2.010  -0.448  -0.949  1.00  0.00           C  
HETATM   13  C8  UNL     1       3.297  -0.904  -0.743  1.00  0.00           C  
HETATM   14  C9  UNL     1       3.819  -0.969   0.533  1.00  0.00           C  
HETATM   15 CL1  UNL     1       5.459  -1.548   0.824  1.00  0.00          CL  
HETATM   16  C10 UNL     1       3.017  -0.566   1.583  1.00  0.00           C  
HETATM   17  C11 UNL     1       1.730  -0.111   1.362  1.00  0.00           C  
HETATM   18  H1  UNL     1      -1.733   0.433  -2.093  1.00  0.00           H  
HETATM   19  H2  UNL     1      -1.491  -1.401  -2.157  1.00  0.00           H  
HETATM   20  H3  UNL     1      -2.994  -0.685  -1.465  1.00  0.00           H  
HETATM   21  H4  UNL     1      -0.716  -1.698   1.452  1.00  0.00           H  
HETATM   22  H5  UNL     1      -0.134  -2.265  -0.170  1.00  0.00           H  
HETATM   23  H6  UNL     1      -1.881  -2.434   0.253  1.00  0.00           H  
HETATM   24  H7  UNL     1      -2.786  -0.368   1.419  1.00  0.00           H  
HETATM   25  H8  UNL     1      -4.443   1.366   1.178  1.00  0.00           H  
HETATM   26  H9  UNL     1      -1.780   3.408  -0.225  1.00  0.00           H  
HETATM   27  H10 UNL     1       1.524   2.104  -1.123  1.00  0.00           H  
HETATM   28  H11 UNL     1       1.575  -0.388  -1.948  1.00  0.00           H  
HETATM   29  H12 UNL     1       3.927  -1.221  -1.563  1.00  0.00           H  
HETATM   30  H13 UNL     1       3.451  -0.627   2.572  1.00  0.00           H  
HETATM   31  H14 UNL     1       1.113   0.203   2.201  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    4   10
CONECT    3   21   22   23
CONECT    4    5   24
CONECT    5    6    6    7
CONECT    6   25
CONECT    7    8   26
CONECT    8    9    9   10
CONECT    9   27
CONECT   10   11
CONECT   11   12   12   17
CONECT   12   13   28
CONECT   13   14   14   29
CONECT   14   15   16
CONECT   16   17   17   30
CONECT   17   31
END

HMDB0060974
     RDKit          3D
cycloguanil
 31 32  0  0  0  0  0  0  0  0999 V2000
   -1.8933   -0.5551   -1.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991   -0.4375   -0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9579   -1.8059    0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2895    0.1837    0.6611 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5859    1.5573    0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7454    2.0257    0.7823 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5645    2.3868   -0.0795 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3097    1.8156   -0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6191    2.5618   -0.8989 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1297    0.4244   -0.1660 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915   -0.0398    0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0104   -0.4481   -0.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2974   -0.9044   -0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8185   -0.9688    0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4592   -1.5476    0.8239 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0169   -0.5656    1.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7302   -0.1108    1.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7328    0.4333   -2.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4908   -1.4015   -2.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9945   -0.6851   -1.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7162   -1.6979    1.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1345   -2.2653   -0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8807   -2.4337    0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7865   -0.3677    1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4426    1.3656    1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7800    3.4085   -0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5243    2.1042   -1.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5751   -0.3876   -1.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9269   -1.2206   -1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4515   -0.6267    2.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1125    0.2029    2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  5  7  1  0
  7  8  1  0
  8  9  2  3
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 10  2  1  0
 17 11  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  6 25  1  0
  7 26  1  0
  9 27  1  0
 12 28  1  0
 13 29  1  0
 16 30  1  0
 17 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(p-Chlorophenyl)-4,6-diamino-2,2-dimethyl-1,2-dihydro-S-triazine	ChEBI
Chlorcycloguanil	ChEBI
Malarone	HMDB
Cycloquanil	HMDB
1-(4-Chlorophenyl)-1,6-dihydro-6,6-dimethyl-1,2,5-triazine-2,4-diamine	HMDB
Cycloguanil hydrochloride	HMDB
1,3,5-Triazine-2,4-diamine, 1-(4-chlorophenyl)-1,6-dihydro-6,6-dimethyl-, hydrochloride (1:1)	MeSH
1-(4-Chlorophenyl)-1,6-dihydro-6,6-dimethyl-1,3,5-triazine-2,4-diamine monohydrochloride	MeSH
Chloroguanide triazine hydrochloride	MeSH

Chemical Formula

C₁₁H₁₄ClN₅

Average Molecular Weight

251.715

Monoisotopic Molecular Weight

251.09377318

IUPAC Name

1-(4-chlorophenyl)-6,6-dimethyl-1,3,5-triazinane-2,4-diimine

Traditional Name

cycloguanil

CAS Registry Number

Not Available

SMILES

CC1(C)NC(=N)NC(=N)N1C1=CC=C(Cl)C=C1

InChI Identifier

InChI=1S/C11H14ClN5/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h3-6H,1-2H3,(H4,13,14,15,16)

InChI Key

QMNFFXRFOJIOKZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminotriazines. These are organic compounds containing an amino group attached to a triazine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Triazines

Sub Class

Aminotriazines

Direct Parent

Aminotriazines

Alternative Parents

Substituents

Aminotriazine
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
1,3,5-triazine
Benzenoid
Guanidine
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Imine
Organohalogen compound
Organochloride
Organonitrogen 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 (HMDB: HMDB0060974)

Organ

Kidney (HMDB: HMDB0060974)
Liver (HMDB: HMDB0060974)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060974)

Cellular substructure

Cytoplasm (HMDB: HMDB0060974)
Membrane (HMDB: HMDB0060974)

Source

Endogenous

Endogenous (HMDB: HMDB0060974)

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
Water Solubility	0.073 g/L	ALOGPS
logP	1.59	ALOGPS
logP	2.19	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Basic)	9.24	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	75 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	89.43 m³·mol⁻¹	ChemAxon
Polarizability	25.45 Å³	ChemAxon
Number of Rings	2	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]+	163.78	30932474
DeepCCS	[M-H]-	161.422	30932474
DeepCCS	[M-2H]-	194.321	30932474
DeepCCS	[M+Na]+	169.874	30932474
AllCCS	[M+H]+	156.0	32859911
AllCCS	[M+H-H2O]+	152.2	32859911
AllCCS	[M+NH4]+	159.4	32859911
AllCCS	[M+Na]+	160.4	32859911
AllCCS	[M-H]-	157.0	32859911
AllCCS	[M+Na-2H]-	157.1	32859911
AllCCS	[M+HCOO]-	157.4	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 × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	0.71 minutes	32390414
Predicted by Siyang on May 30, 2022	10.921 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.56 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	797.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	292.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	83.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	179.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	73.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	320.6 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	302.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	210.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	714.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	178.2 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	649.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	170.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	256.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	481.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	269.3 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	21.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
cycloguanil	CC1(C)NC(=N)NC(=N)N1C1=CC=C(Cl)C=C1	4030.2	Standard polar	33892256
cycloguanil	CC1(C)NC(=N)NC(=N)N1C1=CC=C(Cl)C=C1	2096.1	Standard non polar	33892256
cycloguanil	CC1(C)NC(=N)NC(=N)N1C1=CC=C(Cl)C=C1	2497.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
cycloguanil,1TMS,isomer #1	CC1(C)N(C2=CC=C(Cl)C=C2)C(=N)NC(=N)N1[Si](C)(C)C	2402.9	Semi standard non polar	33892256
cycloguanil,1TMS,isomer #1	CC1(C)N(C2=CC=C(Cl)C=C2)C(=N)NC(=N)N1[Si](C)(C)C	2451.0	Standard non polar	33892256
cycloguanil,1TMS,isomer #1	CC1(C)N(C2=CC=C(Cl)C=C2)C(=N)NC(=N)N1[Si](C)(C)C	4241.3	Standard polar	33892256
cycloguanil,1TMS,isomer #2	CC1(C)NC(=N[Si](C)(C)C)NC(=N)N1C1=CC=C(Cl)C=C1	2389.7	Semi standard non polar	33892256
cycloguanil,1TMS,isomer #2	CC1(C)NC(=N[Si](C)(C)C)NC(=N)N1C1=CC=C(Cl)C=C1	2405.4	Standard non polar	33892256
cycloguanil,1TMS,isomer #2	CC1(C)NC(=N[Si](C)(C)C)NC(=N)N1C1=CC=C(Cl)C=C1	4359.5	Standard polar	33892256
cycloguanil,1TMS,isomer #3	CC1(C)NC(=N)N([Si](C)(C)C)C(=N)N1C1=CC=C(Cl)C=C1	2350.5	Semi standard non polar	33892256
cycloguanil,1TMS,isomer #3	CC1(C)NC(=N)N([Si](C)(C)C)C(=N)N1C1=CC=C(Cl)C=C1	2380.1	Standard non polar	33892256
cycloguanil,1TMS,isomer #3	CC1(C)NC(=N)N([Si](C)(C)C)C(=N)N1C1=CC=C(Cl)C=C1	4219.7	Standard polar	33892256
cycloguanil,1TMS,isomer #4	CC1(C)NC(=N)NC(=N[Si](C)(C)C)N1C1=CC=C(Cl)C=C1	2405.7	Semi standard non polar	33892256
cycloguanil,1TMS,isomer #4	CC1(C)NC(=N)NC(=N[Si](C)(C)C)N1C1=CC=C(Cl)C=C1	2385.8	Standard non polar	33892256
cycloguanil,1TMS,isomer #4	CC1(C)NC(=N)NC(=N[Si](C)(C)C)N1C1=CC=C(Cl)C=C1	4343.5	Standard polar	33892256
cycloguanil,2TMS,isomer #1	CC1(C)N(C2=CC=C(Cl)C=C2)C(=N[Si](C)(C)C)NC(=N)N1[Si](C)(C)C	2300.9	Semi standard non polar	33892256
cycloguanil,2TMS,isomer #1	CC1(C)N(C2=CC=C(Cl)C=C2)C(=N[Si](C)(C)C)NC(=N)N1[Si](C)(C)C	2540.2	Standard non polar	33892256
cycloguanil,2TMS,isomer #1	CC1(C)N(C2=CC=C(Cl)C=C2)C(=N[Si](C)(C)C)NC(=N)N1[Si](C)(C)C	4107.1	Standard polar	33892256
cycloguanil,2TMS,isomer #2	CC1(C)N(C2=CC=C(Cl)C=C2)C(=N)N([Si](C)(C)C)C(=N)N1[Si](C)(C)C	2261.7	Semi standard non polar	33892256
cycloguanil,2TMS,isomer #2	CC1(C)N(C2=CC=C(Cl)C=C2)C(=N)N([Si](C)(C)C)C(=N)N1[Si](C)(C)C	2537.1	Standard non polar	33892256
cycloguanil,2TMS,isomer #2	CC1(C)N(C2=CC=C(Cl)C=C2)C(=N)N([Si](C)(C)C)C(=N)N1[Si](C)(C)C	3815.3	Standard polar	33892256
cycloguanil,2TMS,isomer #3	CC1(C)N(C2=CC=C(Cl)C=C2)C(=N)NC(=N[Si](C)(C)C)N1[Si](C)(C)C	2253.5	Semi standard non polar	33892256
cycloguanil,2TMS,isomer #3	CC1(C)N(C2=CC=C(Cl)C=C2)C(=N)NC(=N[Si](C)(C)C)N1[Si](C)(C)C	2527.3	Standard non polar	33892256
cycloguanil,2TMS,isomer #3	CC1(C)N(C2=CC=C(Cl)C=C2)C(=N)NC(=N[Si](C)(C)C)N1[Si](C)(C)C	4056.1	Standard polar	33892256
cycloguanil,2TMS,isomer #4	CC1(C)NC(=N[Si](C)(C)C)N([Si](C)(C)C)C(=N)N1C1=CC=C(Cl)C=C1	2191.1	Semi standard non polar	33892256
cycloguanil,2TMS,isomer #4	CC1(C)NC(=N[Si](C)(C)C)N([Si](C)(C)C)C(=N)N1C1=CC=C(Cl)C=C1	2513.4	Standard non polar	33892256
cycloguanil,2TMS,isomer #4	CC1(C)NC(=N[Si](C)(C)C)N([Si](C)(C)C)C(=N)N1C1=CC=C(Cl)C=C1	4017.6	Standard polar	33892256
cycloguanil,2TMS,isomer #5	CC1(C)NC(=N[Si](C)(C)C)NC(=N[Si](C)(C)C)N1C1=CC=C(Cl)C=C1	2272.6	Semi standard non polar	33892256
cycloguanil,2TMS,isomer #5	CC1(C)NC(=N[Si](C)(C)C)NC(=N[Si](C)(C)C)N1C1=CC=C(Cl)C=C1	2409.0	Standard non polar	33892256
cycloguanil,2TMS,isomer #5	CC1(C)NC(=N[Si](C)(C)C)NC(=N[Si](C)(C)C)N1C1=CC=C(Cl)C=C1	4197.6	Standard polar	33892256
cycloguanil,2TMS,isomer #6	CC1(C)NC(=N)N([Si](C)(C)C)C(=N[Si](C)(C)C)N1C1=CC=C(Cl)C=C1	2278.9	Semi standard non polar	33892256
cycloguanil,2TMS,isomer #6	CC1(C)NC(=N)N([Si](C)(C)C)C(=N[Si](C)(C)C)N1C1=CC=C(Cl)C=C1	2464.9	Standard non polar	33892256
cycloguanil,2TMS,isomer #6	CC1(C)NC(=N)N([Si](C)(C)C)C(=N[Si](C)(C)C)N1C1=CC=C(Cl)C=C1	4021.3	Standard polar	33892256
cycloguanil,3TMS,isomer #1	CC1(C)N(C2=CC=C(Cl)C=C2)C(=N[Si](C)(C)C)N([Si](C)(C)C)C(=N)N1[Si](C)(C)C	2210.9	Semi standard non polar	33892256
cycloguanil,3TMS,isomer #1	CC1(C)N(C2=CC=C(Cl)C=C2)C(=N[Si](C)(C)C)N([Si](C)(C)C)C(=N)N1[Si](C)(C)C	2570.0	Standard non polar	33892256
cycloguanil,3TMS,isomer #1	CC1(C)N(C2=CC=C(Cl)C=C2)C(=N[Si](C)(C)C)N([Si](C)(C)C)C(=N)N1[Si](C)(C)C	3637.0	Standard polar	33892256
cycloguanil,3TMS,isomer #2	CC1(C)N(C2=CC=C(Cl)C=C2)C(=N[Si](C)(C)C)NC(=N[Si](C)(C)C)N1[Si](C)(C)C	2180.7	Semi standard non polar	33892256
cycloguanil,3TMS,isomer #2	CC1(C)N(C2=CC=C(Cl)C=C2)C(=N[Si](C)(C)C)NC(=N[Si](C)(C)C)N1[Si](C)(C)C	2491.6	Standard non polar	33892256
cycloguanil,3TMS,isomer #2	CC1(C)N(C2=CC=C(Cl)C=C2)C(=N[Si](C)(C)C)NC(=N[Si](C)(C)C)N1[Si](C)(C)C	3963.9	Standard polar	33892256
cycloguanil,3TMS,isomer #3	CC1(C)N(C2=CC=C(Cl)C=C2)C(=N)N([Si](C)(C)C)C(=N[Si](C)(C)C)N1[Si](C)(C)C	2175.2	Semi standard non polar	33892256
cycloguanil,3TMS,isomer #3	CC1(C)N(C2=CC=C(Cl)C=C2)C(=N)N([Si](C)(C)C)C(=N[Si](C)(C)C)N1[Si](C)(C)C	2527.5	Standard non polar	33892256
cycloguanil,3TMS,isomer #3	CC1(C)N(C2=CC=C(Cl)C=C2)C(=N)N([Si](C)(C)C)C(=N[Si](C)(C)C)N1[Si](C)(C)C	3533.2	Standard polar	33892256
cycloguanil,3TMS,isomer #4	CC1(C)NC(=N[Si](C)(C)C)N([Si](C)(C)C)C(=N[Si](C)(C)C)N1C1=CC=C(Cl)C=C1	2153.1	Semi standard non polar	33892256
cycloguanil,3TMS,isomer #4	CC1(C)NC(=N[Si](C)(C)C)N([Si](C)(C)C)C(=N[Si](C)(C)C)N1C1=CC=C(Cl)C=C1	2412.5	Standard non polar	33892256
cycloguanil,3TMS,isomer #4	CC1(C)NC(=N[Si](C)(C)C)N([Si](C)(C)C)C(=N[Si](C)(C)C)N1C1=CC=C(Cl)C=C1	3853.4	Standard polar	33892256
cycloguanil,4TMS,isomer #1	CC1(C)N(C2=CC=C(Cl)C=C2)C(=N[Si](C)(C)C)N([Si](C)(C)C)C(=N[Si](C)(C)C)N1[Si](C)(C)C	2196.7	Semi standard non polar	33892256
cycloguanil,4TMS,isomer #1	CC1(C)N(C2=CC=C(Cl)C=C2)C(=N[Si](C)(C)C)N([Si](C)(C)C)C(=N[Si](C)(C)C)N1[Si](C)(C)C	2435.6	Standard non polar	33892256
cycloguanil,4TMS,isomer #1	CC1(C)N(C2=CC=C(Cl)C=C2)C(=N[Si](C)(C)C)N([Si](C)(C)C)C(=N[Si](C)(C)C)N1[Si](C)(C)C	3319.2	Standard polar	33892256
cycloguanil,1TBDMS,isomer #1	CC1(C)N(C2=CC=C(Cl)C=C2)C(=N)NC(=N)N1[Si](C)(C)C(C)(C)C	2619.1	Semi standard non polar	33892256
cycloguanil,1TBDMS,isomer #1	CC1(C)N(C2=CC=C(Cl)C=C2)C(=N)NC(=N)N1[Si](C)(C)C(C)(C)C	2700.2	Standard non polar	33892256
cycloguanil,1TBDMS,isomer #1	CC1(C)N(C2=CC=C(Cl)C=C2)C(=N)NC(=N)N1[Si](C)(C)C(C)(C)C	4239.6	Standard polar	33892256
cycloguanil,1TBDMS,isomer #2	CC1(C)NC(=N[Si](C)(C)C(C)(C)C)NC(=N)N1C1=CC=C(Cl)C=C1	2606.0	Semi standard non polar	33892256
cycloguanil,1TBDMS,isomer #2	CC1(C)NC(=N[Si](C)(C)C(C)(C)C)NC(=N)N1C1=CC=C(Cl)C=C1	2661.1	Standard non polar	33892256
cycloguanil,1TBDMS,isomer #2	CC1(C)NC(=N[Si](C)(C)C(C)(C)C)NC(=N)N1C1=CC=C(Cl)C=C1	4357.8	Standard polar	33892256
cycloguanil,1TBDMS,isomer #3	CC1(C)NC(=N)N([Si](C)(C)C(C)(C)C)C(=N)N1C1=CC=C(Cl)C=C1	2544.4	Semi standard non polar	33892256
cycloguanil,1TBDMS,isomer #3	CC1(C)NC(=N)N([Si](C)(C)C(C)(C)C)C(=N)N1C1=CC=C(Cl)C=C1	2623.7	Standard non polar	33892256
cycloguanil,1TBDMS,isomer #3	CC1(C)NC(=N)N([Si](C)(C)C(C)(C)C)C(=N)N1C1=CC=C(Cl)C=C1	4159.8	Standard polar	33892256
cycloguanil,1TBDMS,isomer #4	CC1(C)NC(=N)NC(=N[Si](C)(C)C(C)(C)C)N1C1=CC=C(Cl)C=C1	2621.4	Semi standard non polar	33892256
cycloguanil,1TBDMS,isomer #4	CC1(C)NC(=N)NC(=N[Si](C)(C)C(C)(C)C)N1C1=CC=C(Cl)C=C1	2632.3	Standard non polar	33892256
cycloguanil,1TBDMS,isomer #4	CC1(C)NC(=N)NC(=N[Si](C)(C)C(C)(C)C)N1C1=CC=C(Cl)C=C1	4364.6	Standard polar	33892256
cycloguanil,2TBDMS,isomer #1	CC1(C)N(C2=CC=C(Cl)C=C2)C(=N[Si](C)(C)C(C)(C)C)NC(=N)N1[Si](C)(C)C(C)(C)C	2748.9	Semi standard non polar	33892256
cycloguanil,2TBDMS,isomer #1	CC1(C)N(C2=CC=C(Cl)C=C2)C(=N[Si](C)(C)C(C)(C)C)NC(=N)N1[Si](C)(C)C(C)(C)C	3012.3	Standard non polar	33892256
cycloguanil,2TBDMS,isomer #1	CC1(C)N(C2=CC=C(Cl)C=C2)C(=N[Si](C)(C)C(C)(C)C)NC(=N)N1[Si](C)(C)C(C)(C)C	4085.7	Standard polar	33892256
cycloguanil,2TBDMS,isomer #2	CC1(C)N(C2=CC=C(Cl)C=C2)C(=N)N([Si](C)(C)C(C)(C)C)C(=N)N1[Si](C)(C)C(C)(C)C	2663.5	Semi standard non polar	33892256
cycloguanil,2TBDMS,isomer #2	CC1(C)N(C2=CC=C(Cl)C=C2)C(=N)N([Si](C)(C)C(C)(C)C)C(=N)N1[Si](C)(C)C(C)(C)C	3029.8	Standard non polar	33892256
cycloguanil,2TBDMS,isomer #2	CC1(C)N(C2=CC=C(Cl)C=C2)C(=N)N([Si](C)(C)C(C)(C)C)C(=N)N1[Si](C)(C)C(C)(C)C	3738.3	Standard polar	33892256
cycloguanil,2TBDMS,isomer #3	CC1(C)N(C2=CC=C(Cl)C=C2)C(=N)NC(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	2727.6	Semi standard non polar	33892256
cycloguanil,2TBDMS,isomer #3	CC1(C)N(C2=CC=C(Cl)C=C2)C(=N)NC(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	2982.6	Standard non polar	33892256
cycloguanil,2TBDMS,isomer #3	CC1(C)N(C2=CC=C(Cl)C=C2)C(=N)NC(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	4024.8	Standard polar	33892256
cycloguanil,2TBDMS,isomer #4	CC1(C)NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=N)N1C1=CC=C(Cl)C=C1	2613.0	Semi standard non polar	33892256
cycloguanil,2TBDMS,isomer #4	CC1(C)NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=N)N1C1=CC=C(Cl)C=C1	2965.5	Standard non polar	33892256
cycloguanil,2TBDMS,isomer #4	CC1(C)NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=N)N1C1=CC=C(Cl)C=C1	3966.1	Standard polar	33892256
cycloguanil,2TBDMS,isomer #5	CC1(C)NC(=N[Si](C)(C)C(C)(C)C)NC(=N[Si](C)(C)C(C)(C)C)N1C1=CC=C(Cl)C=C1	2698.0	Semi standard non polar	33892256
cycloguanil,2TBDMS,isomer #5	CC1(C)NC(=N[Si](C)(C)C(C)(C)C)NC(=N[Si](C)(C)C(C)(C)C)N1C1=CC=C(Cl)C=C1	2864.3	Standard non polar	33892256
cycloguanil,2TBDMS,isomer #5	CC1(C)NC(=N[Si](C)(C)C(C)(C)C)NC(=N[Si](C)(C)C(C)(C)C)N1C1=CC=C(Cl)C=C1	4209.0	Standard polar	33892256
cycloguanil,2TBDMS,isomer #6	CC1(C)NC(=N)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N1C1=CC=C(Cl)C=C1	2670.0	Semi standard non polar	33892256
cycloguanil,2TBDMS,isomer #6	CC1(C)NC(=N)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N1C1=CC=C(Cl)C=C1	2941.1	Standard non polar	33892256
cycloguanil,2TBDMS,isomer #6	CC1(C)NC(=N)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N1C1=CC=C(Cl)C=C1	3951.7	Standard polar	33892256
cycloguanil,3TBDMS,isomer #1	CC1(C)N(C2=CC=C(Cl)C=C2)C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=N)N1[Si](C)(C)C(C)(C)C	2816.0	Semi standard non polar	33892256
cycloguanil,3TBDMS,isomer #1	CC1(C)N(C2=CC=C(Cl)C=C2)C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=N)N1[Si](C)(C)C(C)(C)C	3271.2	Standard non polar	33892256
cycloguanil,3TBDMS,isomer #1	CC1(C)N(C2=CC=C(Cl)C=C2)C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=N)N1[Si](C)(C)C(C)(C)C	3628.7	Standard polar	33892256
cycloguanil,3TBDMS,isomer #2	CC1(C)N(C2=CC=C(Cl)C=C2)C(=N[Si](C)(C)C(C)(C)C)NC(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	2885.6	Semi standard non polar	33892256
cycloguanil,3TBDMS,isomer #2	CC1(C)N(C2=CC=C(Cl)C=C2)C(=N[Si](C)(C)C(C)(C)C)NC(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3088.0	Standard non polar	33892256
cycloguanil,3TBDMS,isomer #2	CC1(C)N(C2=CC=C(Cl)C=C2)C(=N[Si](C)(C)C(C)(C)C)NC(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3956.4	Standard polar	33892256
cycloguanil,3TBDMS,isomer #3	CC1(C)N(C2=CC=C(Cl)C=C2)C(=N)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	2825.0	Semi standard non polar	33892256
cycloguanil,3TBDMS,isomer #3	CC1(C)N(C2=CC=C(Cl)C=C2)C(=N)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3229.9	Standard non polar	33892256
cycloguanil,3TBDMS,isomer #3	CC1(C)N(C2=CC=C(Cl)C=C2)C(=N)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3540.9	Standard polar	33892256
cycloguanil,3TBDMS,isomer #4	CC1(C)NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N1C1=CC=C(Cl)C=C1	2800.0	Semi standard non polar	33892256
cycloguanil,3TBDMS,isomer #4	CC1(C)NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N1C1=CC=C(Cl)C=C1	3041.7	Standard non polar	33892256
cycloguanil,3TBDMS,isomer #4	CC1(C)NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N1C1=CC=C(Cl)C=C1	3843.6	Standard polar	33892256
cycloguanil,4TBDMS,isomer #1	CC1(C)N(C2=CC=C(Cl)C=C2)C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	2975.8	Semi standard non polar	33892256
cycloguanil,4TBDMS,isomer #1	CC1(C)N(C2=CC=C(Cl)C=C2)C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3289.0	Standard non polar	33892256
cycloguanil,4TBDMS,isomer #1	CC1(C)N(C2=CC=C(Cl)C=C2)C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3438.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - cycloguanil GC-MS (Non-derivatized) - 70eV, Positive	splash10-052r-4390000000-1edd03719f1f4fb87953	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cycloguanil GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cycloguanil 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 - cycloguanil 10V, Positive-QTOF	splash10-0udi-0090000000-783ea12d3a817789a6d3	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cycloguanil 20V, Positive-QTOF	splash10-0udi-0490000000-763613d5042e6619e508	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cycloguanil 40V, Positive-QTOF	splash10-0006-9000000000-7f309d28a3382002c370	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cycloguanil 10V, Negative-QTOF	splash10-0udi-0090000000-c93d1ee48b52f3c4099f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cycloguanil 20V, Negative-QTOF	splash10-0udi-1390000000-74f3bf70e3cd6a0cc6d4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cycloguanil 40V, Negative-QTOF	splash10-0ktf-9710000000-e4312b26f7d5ca0b5743	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cycloguanil 10V, Negative-QTOF	splash10-0udi-0090000000-41fe63df2ae136f2c3c6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cycloguanil 20V, Negative-QTOF	splash10-014l-9420000000-2f9ea60de2ec91f9e381	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cycloguanil 40V, Negative-QTOF	splash10-0f6x-9700000000-c450198c5a80c9efb20f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cycloguanil 10V, Positive-QTOF	splash10-0udi-0090000000-f0df36f49f528ec61db7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cycloguanil 20V, Positive-QTOF	splash10-0udi-3960000000-f407f78886a26d025084	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cycloguanil 40V, Positive-QTOF	splash10-0udl-9800000000-6983fd459ea262fb3ec6	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cycloguanil

METLIN ID

Not Available

PubChem Compound

9049

PDB ID

Not Available

ChEBI ID

135029

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 cycloguanil (HMDB0060974)

MOL for HMDB0060974 (cycloguanil)

3D MOL for HMDB0060974 (cycloguanil)

3D SDF for HMDB0060974 (cycloguanil)

3D-SDF for HMDB0060974 (cycloguanil)

PDB for HMDB0060974 (cycloguanil)

3D PDB for HMDB0060974 (cycloguanil)

SMILES for HMDB0060974 (cycloguanil)

INCHI for HMDB0060974 (cycloguanil)

Structure for HMDB0060974 (cycloguanil)

3D Structure for HMDB0060974 (cycloguanil)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra