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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:45:30 UTC

Update Date

2022-03-07 02:53:07 UTC

HMDB ID

HMDB0031794

Secondary Accession Numbers

HMDB31794

Metabolite Identification

Common Name

Enilconazole

Description

Enilconazole, also known as imazalil or deccozil, belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene). Based on a literature review very few articles have been published on Enilconazole.

Structure

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

HMDB0031794
     RDKit          3D
Enilconazole
 33 34  0  0  0  0  0  0  0  0999 V2000
    3.5246   -2.1159   -1.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1769   -2.3083   -0.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621   -1.4999   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4059   -0.7386   -0.7961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2293    0.0934    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6845    0.0046    0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2743   -1.2462    0.6104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6317   -1.7090    1.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1892   -2.9859    1.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1391   -3.2262    0.3292 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5901   -2.1887   -0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1525    1.5384   -0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2116    2.5364    0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2509    3.8490    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074    4.1321   -0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7061    5.7633   -0.6800 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4834    3.1867   -1.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9972    1.8947   -1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4136    0.6742   -2.4161 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9270   -1.3920   -0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1667   -2.6776   -1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7578   -3.0427   -1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0355   -0.7565    0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8026   -2.1408    0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1987   -0.0953    1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9377    0.6731    1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2761    0.5214   -0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5222   -1.2288    2.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5882   -3.6393    2.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4510   -2.1603   -1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8588    2.2924    1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0331    4.6070    1.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484    3.3853   -2.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 11  7  1  0
 18 12  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  8 28  1  0
  9 29  1  0
 11 30  1  0
 13 31  1  0
 14 32  1  0
 17 33  1  0
M  END


  Mrv1652307282022222D          

 19 20  0  0  0  0            999 V2000
    3.8743    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8564    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0717    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0717   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -3.5724    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -2.1434    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.8564   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  6  5  2  0  0  0  0
  7  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  8  2  0  0  0  0
 12  4  1  0  0  0  0
 13  8  1  0  0  0  0
 13 12  2  0  0  0  0
 14  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15 11  1  0  0  0  0
 16 13  1  0  0  0  0
 17  5  1  0  0  0  0
 17 10  2  0  0  0  0
 18  6  1  0  0  0  0
 18  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19  7  1  0  0  0  0
 19 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031794

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2

> <INCHI_KEY>
PZBPKYOVPCNPJY-UHFFFAOYSA-N

> <FORMULA>
C14H14Cl2N2O

> <MOLECULAR_WEIGHT>
297.18

> <EXACT_MASS>
296.048318494

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
29.60033072477306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[2-(2,4-dichlorophenyl)-2-(prop-2-en-1-yloxy)ethyl]-1H-imidazole

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
3.7550557136666667

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
6.767291927537269

> <JCHEM_POLAR_SURFACE_AREA>
27.05

> <JCHEM_REFRACTIVITY>
78.0081

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
imazalil

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0031794
     RDKit          3D
Enilconazole
 33 34  0  0  0  0  0  0  0  0999 V2000
    3.5246   -2.1159   -1.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1769   -2.3083   -0.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621   -1.4999   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4059   -0.7386   -0.7961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2293    0.0934    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6845    0.0046    0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2743   -1.2462    0.6104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6317   -1.7090    1.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1892   -2.9859    1.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1391   -3.2262    0.3292 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5901   -2.1887   -0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1525    1.5384   -0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2116    2.5364    0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2509    3.8490    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074    4.1321   -0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7061    5.7633   -0.6800 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4834    3.1867   -1.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9972    1.8947   -1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4136    0.6742   -2.4161 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9270   -1.3920   -0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1667   -2.6776   -1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7578   -3.0427   -1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0355   -0.7565    0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8026   -2.1408    0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1987   -0.0953    1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9377    0.6731    1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2761    0.5214   -0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5222   -1.2288    2.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5882   -3.6393    2.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4510   -2.1603   -1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8588    2.2924    1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0331    4.6070    1.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484    3.3853   -2.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 11  7  1  0
 18 12  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  8 28  1  0
  9 29  1  0
 11 30  1  0
 13 31  1  0
 14 32  1  0
 17 33  1  0
M  END

HEADER    PROTEIN                                 28-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-JUL-20         0                                  
HETATM    1  C   UNK     0       7.232   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.932  -4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.162  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.532   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.067   1.246   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.542   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.622  -5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.622   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.067  -1.246   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.162  -5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.622  -2.667   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.852  -4.001   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.852  -1.334   0.000  0.00  0.00           C+0
HETATM   15 Cl   UNK     0      14.932  -6.668   0.000  0.00  0.00          Cl+0
HETATM   16 Cl   UNK     0      10.312  -4.001   0.000  0.00  0.00          Cl+0
HETATM   17  N   UNK     0      16.532  -0.770   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0      14.162   0.000   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0      10.312  -1.334   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    7                                                       
CONECT    3    4   11                                                       
CONECT    4    3   12                                                       
CONECT    5    6   17                                                       
CONECT    6    5   18                                                       
CONECT    7    2   19                                                       
CONECT    8   11   13                                                       
CONECT    9   14   18                                                       
CONECT   10   17   18                                                       
CONECT   11    3    8   15                                                  
CONECT   12    4   13   14                                                  
CONECT   13    8   12   16                                                  
CONECT   14    9   12   19                                                  
CONECT   15   11                                                            
CONECT   16   13                                                            
CONECT   17    5   10                                                       
CONECT   18    6    9   10                                                  
CONECT   19    7   14                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

COMPND    HMDB0031794
HETATM    1  C1  UNL     1       3.525  -2.116  -1.022  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.177  -2.308  -0.997  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.362  -1.500  -0.052  1.00  0.00           C  
HETATM    4  O1  UNL     1       0.406  -0.739  -0.796  1.00  0.00           O  
HETATM    5  C4  UNL     1      -0.229   0.093   0.064  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.685   0.005   0.225  1.00  0.00           C  
HETATM    7  N1  UNL     1      -2.274  -1.246   0.610  1.00  0.00           N  
HETATM    8  C6  UNL     1      -2.632  -1.709   1.819  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.189  -2.986   1.642  1.00  0.00           C  
HETATM   10  N2  UNL     1      -3.139  -3.226   0.329  1.00  0.00           N  
HETATM   11  C8  UNL     1      -2.590  -2.189  -0.313  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.153   1.538  -0.191  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.212   2.536   0.717  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.251   3.849   0.608  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.107   4.132  -0.470  1.00  0.00           C  
HETATM   16 CL1  UNL     1       1.706   5.763  -0.680  1.00  0.00          CL  
HETATM   17  C13 UNL     1       1.483   3.187  -1.381  1.00  0.00           C  
HETATM   18  C14 UNL     1       0.997   1.895  -1.223  1.00  0.00           C  
HETATM   19 CL2  UNL     1       1.414   0.674  -2.416  1.00  0.00          CL  
HETATM   20  H1  UNL     1       3.927  -1.392  -0.364  1.00  0.00           H  
HETATM   21  H2  UNL     1       4.167  -2.678  -1.659  1.00  0.00           H  
HETATM   22  H3  UNL     1       1.758  -3.043  -1.665  1.00  0.00           H  
HETATM   23  H4  UNL     1       2.035  -0.757   0.450  1.00  0.00           H  
HETATM   24  H5  UNL     1       0.803  -2.141   0.655  1.00  0.00           H  
HETATM   25  H6  UNL     1       0.199  -0.095   1.153  1.00  0.00           H  
HETATM   26  H7  UNL     1      -1.938   0.673   1.173  1.00  0.00           H  
HETATM   27  H8  UNL     1      -2.276   0.521  -0.607  1.00  0.00           H  
HETATM   28  H9  UNL     1      -2.522  -1.229   2.768  1.00  0.00           H  
HETATM   29  H10 UNL     1      -3.588  -3.639   2.381  1.00  0.00           H  
HETATM   30  H11 UNL     1      -2.451  -2.160  -1.395  1.00  0.00           H  
HETATM   31  H12 UNL     1      -0.859   2.292   1.553  1.00  0.00           H  
HETATM   32  H13 UNL     1      -0.033   4.607   1.327  1.00  0.00           H  
HETATM   33  H14 UNL     1       2.148   3.385  -2.242  1.00  0.00           H  
CONECT    1    2    2   20   21
CONECT    2    3   22
CONECT    3    4   23   24
CONECT    4    5
CONECT    5    6   12   25
CONECT    6    7   26   27
CONECT    7    8   11
CONECT    8    9    9   28
CONECT    9   10   29
CONECT   10   11   11
CONECT   11   30
CONECT   12   13   13   18
CONECT   13   14   31
CONECT   14   15   15   32
CONECT   15   16   17
CONECT   17   18   18   33
CONECT   18   19
END

HMDB0031794
     RDKit          3D
Enilconazole
 33 34  0  0  0  0  0  0  0  0999 V2000
    3.5246   -2.1159   -1.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1769   -2.3083   -0.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621   -1.4999   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4059   -0.7386   -0.7961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2293    0.0934    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6845    0.0046    0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2743   -1.2462    0.6104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6317   -1.7090    1.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1892   -2.9859    1.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1391   -3.2262    0.3292 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5901   -2.1887   -0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1525    1.5384   -0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2116    2.5364    0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2509    3.8490    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074    4.1321   -0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7061    5.7633   -0.6800 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4834    3.1867   -1.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9972    1.8947   -1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4136    0.6742   -2.4161 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9270   -1.3920   -0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1667   -2.6776   -1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7578   -3.0427   -1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0355   -0.7565    0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8026   -2.1408    0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1987   -0.0953    1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9377    0.6731    1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2761    0.5214   -0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5222   -1.2288    2.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5882   -3.6393    2.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4510   -2.1603   -1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8588    2.2924    1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0331    4.6070    1.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484    3.3853   -2.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 11  7  1  0
 18 12  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  8 28  1  0
  9 29  1  0
 11 30  1  0
 13 31  1  0
 14 32  1  0
 17 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Imazalil	Kegg
(+ Or -)-1-(beta-allyloxy-2,4-dichlorophenylethyl)imidazole	HMDB
(+-)-1-(beta-(Allyloxy)-2,4-dichlorophenethyl)-imidazole	HMDB
1-(2-(Allyloxy)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole	HMDB
1-[2-(2,4-Dichlorophenyl)-2-(2-propenyloxy)ethyl]-1H-imidazole, 9ci	HMDB
1-[2-(Allyloxy)-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole	HMDB
Allyl-1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl ether	HMDB
Bromazil	HMDB
Chloramizol	HMDB
Clinafarm	HMDB
Deccozil	HMDB
Deccozil S 75	HMDB
Deccozil S75	HMDB
Enilconazol	HMDB
Enilconazole (BPC)	HMDB
Eniloconazol	HMDB
Eniloconazol (SP)	HMDB
Fecundal	HMDB
Flo pro imz	HMDB
Florasan	HMDB
Freshguard	HMDB
Fung-azil	HMDB
Fungaflor	HMDB
Fungazil	HMDB
Imaverol	HMDB
Imaversol	HMDB
Imazalil (enilconazole)	HMDB
Imazalil mononitrate	HMDB
Imazalil phosphate	HMDB
Imazalil sulfate	HMDB
Imazalil sulfate (1:1)	HMDB
Imazalil sulphate	HMDB
Imazalil sulphate (1:1)	HMDB
Imazalil, ansi, bsi, iso	HMDB
Magnate	HMDB
Nuzone	HMDB
R 23979	HMDB
Rappor plus	HMDB
Enilconazole sulfate	HMDB
1H-Imidazole, 1-(2-(2,4-dichlorophenyl)-2-(2-propen-1-yloxy)ethyl)-, sulfate (1:1)	HMDB
Enilconazole	MeSH

Chemical Formula

C₁₄H₁₄Cl₂N₂O

Average Molecular Weight

297.18

Monoisotopic Molecular Weight

296.048318494

IUPAC Name

1-[2-(2,4-dichlorophenyl)-2-(prop-2-en-1-yloxy)ethyl]-1H-imidazole

Traditional Name

imazalil

CAS Registry Number

35554-44-0

SMILES

ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC=C

InChI Identifier

InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2

InChI Key

PZBPKYOVPCNPJY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzylethers

Direct Parent

Benzylethers

Alternative Parents

Substituents

Benzylether
1,3-dichlorobenzene
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
N-substituted imidazole
Imidazole
Azole
Heteroaromatic compound
Ether
Dialkyl ether
Organoheterocyclic compound
Azacycle
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

imidazoles (CHEBI:83829 )
ether (CHEBI:83829 )
dichlorobenzene (CHEBI:83829 )
Conazole fungicides (C18739 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	52.7 °C	Not Available
Boiling Point	347.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	180 mg/L @ 20 °C (exp)	The Good Scents Company Information System
LogP	3.82	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	165.231	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000782

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.036 g/L	ALOGPS
logP	3.62	ALOGPS
logP	3.76	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Basic)	6.77	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	27.05 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	78.01 m³·mol⁻¹	ChemAxon
Polarizability	29.6 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	162.045	30932474
DeepCCS	[M-H]-	159.687	30932474
DeepCCS	[M-2H]-	192.611	30932474
DeepCCS	[M+Na]+	168.138	30932474
AllCCS	[M+H]+	164.2	32859911
AllCCS	[M+H-H2O]+	160.6	32859911
AllCCS	[M+NH4]+	167.4	32859911
AllCCS	[M+Na]+	168.4	32859911
AllCCS	[M-H]-	163.4	32859911
AllCCS	[M+Na-2H]-	163.3	32859911
AllCCS	[M+HCOO]-	163.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Enilconazole	ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC=C	3044.7	Standard polar	33892256
Enilconazole	ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC=C	2141.0	Standard non polar	33892256
Enilconazole	ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC=C	2149.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Enilconazole GC-EI-Q (Non-derivatized)	splash10-0006-9620000000-5eab79b2e44ba374700b	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Enilconazole GC-EI-Q (Non-derivatized)	splash10-0006-9620000000-5eab79b2e44ba374700b	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Enilconazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9120000000-72eab8fcaca5b94ee6f4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Enilconazole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-00kf-9530000000-3f8f2d8a44ce8b7f124c	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Enilconazole LC-ESI-ITFT , positive-QTOF	splash10-0a4i-0910000000-248106c652f986a75592	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Enilconazole LC-ESI-ITFT , positive-QTOF	splash10-0a4i-0900000000-41f3b9acdfdde1d091e5	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Enilconazole LC-ESI-ITFT , positive-QTOF	splash10-0pb9-0490000000-b6d420f7f6624b53a03f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Enilconazole LC-ESI-ITFT , positive-QTOF	splash10-0pb9-0390000000-1cd07858314ae060fe4f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Enilconazole LC-ESI-QFT , positive-QTOF	splash10-0002-1390000000-52ebd080d291525b80dd	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Enilconazole 40V, Positive-QTOF	splash10-0bt9-0900000000-cb9e57c7c28dbd152855	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Enilconazole 80V, Positive-QTOF	splash10-0a4i-0900000000-7326f6e57ceb791efa0a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Enilconazole 90V, Positive-QTOF	splash10-0aor-7900000000-5ce35e02c95180f214fe	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Enilconazole 55V, Positive-QTOF	splash10-0a4i-0910000000-248106c652f986a75592	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Enilconazole 60V, Positive-QTOF	splash10-0aor-5900000000-a7d7ff69c0400400adfb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Enilconazole 75V, Positive-QTOF	splash10-0aor-6900000000-4402cd0eaedff8fc6224	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Enilconazole 75V, Positive-QTOF	splash10-0aor-6900000000-50dc8d0e0cec43762d60	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Enilconazole 45V, Positive-QTOF	splash10-0a4i-4920000000-443cb62233ee2b7be558	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Enilconazole 30V, Positive-QTOF	splash10-052b-3590000000-fbd2cd24eed3937c202d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Enilconazole 50V, Positive-QTOF	splash10-0bt9-0900000000-9ae8b38aebad6caeda5a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Enilconazole 90V, Positive-QTOF	splash10-0aor-7900000000-22501aa0bbde661bbd6c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Enilconazole 15V, Positive-QTOF	splash10-0002-0090000000-b91e8aca4572d6436ced	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Enilconazole 20V, Positive-QTOF	splash10-0002-0290000000-f6557d75e8ed2aa3dbf8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Enilconazole 10V, Positive-QTOF	splash10-0002-0090000000-c0e4f327b2d29a5217db	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enilconazole 10V, Positive-QTOF	splash10-0002-1090000000-2a7b7ed2aec6d10a5b2b	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enilconazole 20V, Positive-QTOF	splash10-00kp-7090000000-2b99820a125d5e539177	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enilconazole 40V, Positive-QTOF	splash10-00kf-9100000000-eead71436092b22b285b	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enilconazole 10V, Negative-QTOF	splash10-0002-1090000000-16a0f09e54189462e08d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enilconazole 20V, Negative-QTOF	splash10-014i-9020000000-83e5303b12d63f0baff9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enilconazole 40V, Negative-QTOF	splash10-014i-9210000000-1a094a25f829787dd05a	2016-08-03	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008467

KNApSAcK ID

Not Available

Chemspider ID

34116

KEGG Compound ID

C18739

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Enilconazole

METLIN ID

Not Available

PubChem Compound

37175

PDB ID

Not Available

ChEBI ID

83829

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1336911

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Enilconazole (HMDB0031794)

MOL for HMDB0031794 (Enilconazole)

3D MOL for HMDB0031794 (Enilconazole)

3D SDF for HMDB0031794 (Enilconazole)

3D-SDF for HMDB0031794 (Enilconazole)

PDB for HMDB0031794 (Enilconazole)

3D PDB for HMDB0031794 (Enilconazole)

SMILES for HMDB0031794 (Enilconazole)

INCHI for HMDB0031794 (Enilconazole)

Structure for HMDB0031794 (Enilconazole)

3D Structure for HMDB0031794 (Enilconazole)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra