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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 21:41:09 UTC

Update Date

2021-09-26 23:16:36 UTC

HMDB ID

HMDB0259199

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Triflumizole

Description

N-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-imidazol-1-yl)-2-propoxyethan-1-imine belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups. Based on a literature review very few articles have been published on N-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-imidazol-1-yl)-2-propoxyethan-1-imine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Triflumizole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Triflumizole 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

HMDB0259199
     RDKit          3D
Triflumizole
 38 39  0  0  0  0  0  0  0  0999 V2000
    3.7268   -2.4739   -0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5148   -1.7269   -0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8656   -0.2793   -0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9166    0.5758    0.3413 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7278    0.5260   -0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2895    1.4505    0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4074    1.0004    0.5569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8050   -0.3434    0.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1936   -1.2359    1.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6055   -2.5453    1.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116   -2.9921    0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1536   -4.6522    0.5835 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1957   -2.0717   -0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8161   -0.7505   -0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4924    0.2161   -1.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5552    0.7633   -2.0742 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1856    1.1793   -0.5121 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3720   -0.5019   -1.9834 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0330    2.8339    0.1802 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525    3.5780   -0.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6355    4.8964   -0.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0927    4.9484    0.8290 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3073    3.7107    1.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023   -3.3483   -1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3467   -2.8950    0.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2816   -1.8011   -1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6712   -2.0090   -0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3165   -2.0916    0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7776   -0.1627    0.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1766    0.0191   -1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3614   -0.5141   -0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9758    0.8562   -1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3898   -0.9399    2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1327   -3.2732    2.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9882   -2.3784   -0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9136    3.2155   -1.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0532    5.7432   -0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7745    3.4736    2.0968 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
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
  6 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 14  8  1  0
 23 19  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  5 32  1  0
  9 33  1  0
 10 34  1  0
 13 35  1  0
 20 36  1  0
 21 37  1  0
 23 38  1  0
M  END


  Mrv1652307282022162D          

 23 24  0  0  0  0            999 V2000
    2.8579   -1.6500    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
    8.5737   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0379   -0.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2309   -0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8984   -1.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -4.5375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177   -3.8230    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427   -5.2520    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4504   -1.3725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  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  8  1  0  0  0  0
 13  4  1  0  0  0  0
 13 12  2  0  0  0  0
 14  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16 11  1  0  0  0  0
 17 15  1  0  0  0  0
 18 15  1  0  0  0  0
 19 15  1  0  0  0  0
 20  5  1  0  0  0  0
 20 10  2  0  0  0  0
 21 13  1  4  0  0  0
 21 14  2  0  0  0  0
 22  6  1  0  0  0  0
 22 10  1  0  0  0  0
 22 14  1  0  0  0  0
 23  7  1  0  0  0  0
 23  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259199

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCOCC(=NC1=C(C=C(Cl)C=C1)C(F)(F)F)N1C=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H15ClF3N3O/c1-2-7-23-9-14(22-6-5-20-10-22)21-13-4-3-11(16)8-12(13)15(17,18)19/h3-6,8,10H,2,7,9H2,1H3

> <INCHI_KEY>
HSMVPDGQOIQYSR-UHFFFAOYSA-N

> <FORMULA>
C15H15ClF3N3O

> <MOLECULAR_WEIGHT>
345.75

> <EXACT_MASS>
345.0855743

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
31.65175821136279

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-imidazol-1-yl)-2-propoxyethan-1-imine

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
3.5809787689999997

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.30562430898208

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
83.82880000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[4-chloro-2-(trifluoromethyl)phenyl]-1-(imidazol-1-yl)-2-propoxyethanimine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0259199
     RDKit          3D
Triflumizole
 38 39  0  0  0  0  0  0  0  0999 V2000
    3.7268   -2.4739   -0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5148   -1.7269   -0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8656   -0.2793   -0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9166    0.5758    0.3413 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7278    0.5260   -0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2895    1.4505    0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4074    1.0004    0.5569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8050   -0.3434    0.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1936   -1.2359    1.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6055   -2.5453    1.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116   -2.9921    0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1536   -4.6522    0.5835 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1957   -2.0717   -0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8161   -0.7505   -0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4924    0.2161   -1.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5552    0.7633   -2.0742 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1856    1.1793   -0.5121 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3720   -0.5019   -1.9834 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0330    2.8339    0.1802 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525    3.5780   -0.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6355    4.8964   -0.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0927    4.9484    0.8290 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3073    3.7107    1.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023   -3.3483   -1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3467   -2.8950    0.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2816   -1.8011   -1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6712   -2.0090   -0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3165   -2.0916    0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7776   -0.1627    0.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1766    0.0191   -1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3614   -0.5141   -0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9758    0.8562   -1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3898   -0.9399    2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1327   -3.2732    2.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9882   -2.3784   -0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9136    3.2155   -1.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0532    5.7432   -0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7745    3.4736    2.0968 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
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
  6 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 14  8  1  0
 23 19  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  5 32  1  0
  9 33  1  0
 10 34  1  0
 13 35  1  0
 20 36  1  0
 21 37  1  0
 23 38  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       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.004  -6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.671  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.004  -1.228   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.498  -1.548   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.671  -8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.744  -3.706   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.337  -6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003  -3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003  -8.470   0.000  0.00  0.00           C+0
HETATM   16 Cl   UNK     0      17.338  -8.470   0.000  0.00  0.00          Cl+0
HETATM   17  F   UNK     0      10.669  -9.240   0.000  0.00  0.00           F+0
HETATM   18  F   UNK     0      11.233  -7.136   0.000  0.00  0.00           F+0
HETATM   19  F   UNK     0      12.773  -9.804   0.000  0.00  0.00           F+0
HETATM   20  N   UNK     0      15.774  -2.562   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      12.003  -5.390   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0      13.337  -3.080   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0       9.336  -3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    7                                                       
CONECT    3    4   11                                                       
CONECT    4    3   13                                                       
CONECT    5    6   20                                                       
CONECT    6    5   22                                                       
CONECT    7    2   23                                                       
CONECT    8   11   12                                                       
CONECT    9   14   23                                                       
CONECT   10   20   22                                                       
CONECT   11    3    8   16                                                  
CONECT   12    8   13   15                                                  
CONECT   13    4   12   21                                                  
CONECT   14    9   21   22                                                  
CONECT   15   12   17   18   19                                             
CONECT   16   11                                                            
CONECT   17   15                                                            
CONECT   18   15                                                            
CONECT   19   15                                                            
CONECT   20    5   10                                                       
CONECT   21   13   14                                                       
CONECT   22    6   10   14                                                  
CONECT   23    7    9                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0259199
HETATM    1  C1  UNL     1       3.727  -2.474  -0.720  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.515  -1.727  -0.144  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.866  -0.279  -0.139  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.917   0.576   0.341  1.00  0.00           O  
HETATM    5  C4  UNL     1       0.728   0.526  -0.380  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.290   1.451   0.140  1.00  0.00           C  
HETATM    7  N1  UNL     1      -1.407   1.000   0.557  1.00  0.00           N  
HETATM    8  C6  UNL     1      -1.805  -0.343   0.580  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.194  -1.236   1.431  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.605  -2.545   1.430  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.612  -2.992   0.603  1.00  0.00           C  
HETATM   12 CL1  UNL     1      -3.154  -4.652   0.583  1.00  0.00          CL  
HETATM   13  C10 UNL     1      -3.196  -2.072  -0.230  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.816  -0.750  -0.263  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.492   0.216  -1.199  1.00  0.00           C  
HETATM   16  F1  UNL     1      -2.555   0.763  -2.074  1.00  0.00           F  
HETATM   17  F2  UNL     1      -4.186   1.179  -0.512  1.00  0.00           F  
HETATM   18  F3  UNL     1      -4.372  -0.502  -1.983  1.00  0.00           F  
HETATM   19  N2  UNL     1      -0.033   2.834   0.180  1.00  0.00           N  
HETATM   20  C13 UNL     1       0.552   3.578  -0.786  1.00  0.00           C  
HETATM   21  C14 UNL     1       0.635   4.896  -0.392  1.00  0.00           C  
HETATM   22  N3  UNL     1       0.093   4.948   0.829  1.00  0.00           N  
HETATM   23  C15 UNL     1      -0.307   3.711   1.170  1.00  0.00           C  
HETATM   24  H1  UNL     1       3.402  -3.348  -1.327  1.00  0.00           H  
HETATM   25  H2  UNL     1       4.347  -2.895   0.104  1.00  0.00           H  
HETATM   26  H3  UNL     1       4.282  -1.801  -1.386  1.00  0.00           H  
HETATM   27  H4  UNL     1       1.671  -2.009  -0.776  1.00  0.00           H  
HETATM   28  H5  UNL     1       2.317  -2.092   0.903  1.00  0.00           H  
HETATM   29  H6  UNL     1       3.778  -0.163   0.502  1.00  0.00           H  
HETATM   30  H7  UNL     1       3.177   0.019  -1.158  1.00  0.00           H  
HETATM   31  H8  UNL     1       0.361  -0.514  -0.343  1.00  0.00           H  
HETATM   32  H9  UNL     1       0.976   0.856  -1.412  1.00  0.00           H  
HETATM   33  H10 UNL     1      -0.390  -0.940   2.110  1.00  0.00           H  
HETATM   34  H11 UNL     1      -1.133  -3.273   2.100  1.00  0.00           H  
HETATM   35  H12 UNL     1      -3.988  -2.378  -0.895  1.00  0.00           H  
HETATM   36  H13 UNL     1       0.914   3.215  -1.742  1.00  0.00           H  
HETATM   37  H14 UNL     1       1.053   5.743  -0.943  1.00  0.00           H  
HETATM   38  H15 UNL     1      -0.774   3.474   2.097  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   27   28
CONECT    3    4   29   30
CONECT    4    5
CONECT    5    6   31   32
CONECT    6    7    7   19
CONECT    7    8
CONECT    8    9    9   14
CONECT    9   10   33
CONECT   10   11   11   34
CONECT   11   12   13
CONECT   13   14   14   35
CONECT   14   15
CONECT   15   16   17   18
CONECT   19   20   23
CONECT   20   21   21   36
CONECT   21   22   37
CONECT   22   23   23
CONECT   23   38
END

HMDB0259199
     RDKit          3D
Triflumizole
 38 39  0  0  0  0  0  0  0  0999 V2000
    3.7268   -2.4739   -0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5148   -1.7269   -0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8656   -0.2793   -0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9166    0.5758    0.3413 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7278    0.5260   -0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2895    1.4505    0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4074    1.0004    0.5569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8050   -0.3434    0.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1936   -1.2359    1.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6055   -2.5453    1.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116   -2.9921    0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1536   -4.6522    0.5835 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1957   -2.0717   -0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8161   -0.7505   -0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4924    0.2161   -1.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5552    0.7633   -2.0742 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1856    1.1793   -0.5121 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3720   -0.5019   -1.9834 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0330    2.8339    0.1802 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525    3.5780   -0.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6355    4.8964   -0.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0927    4.9484    0.8290 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3073    3.7107    1.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023   -3.3483   -1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3467   -2.8950    0.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2816   -1.8011   -1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6712   -2.0090   -0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3165   -2.0916    0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7776   -0.1627    0.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1766    0.0191   -1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3614   -0.5141   -0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9758    0.8562   -1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3898   -0.9399    2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1327   -3.2732    2.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9882   -2.3784   -0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9136    3.2155   -1.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0532    5.7432   -0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7745    3.4736    2.0968 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
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
  6 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 14  8  1  0
 23 19  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  5 32  1  0
  9 33  1  0
 10 34  1  0
 13 35  1  0
 20 36  1  0
 21 37  1  0
 23 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Trifumin	MeSH
1-(1-((4-Chloro-2-(trifluoromethyl)phenyl)imino)-2-propoxyethyl)-1H-imidazole	MeSH
Triflumizol	MeSH

Chemical Formula

C₁₅H₁₅ClF₃N₃O

Average Molecular Weight

345.75

Monoisotopic Molecular Weight

345.0855743

IUPAC Name

N-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-imidazol-1-yl)-2-propoxyethan-1-imine

Traditional Name

N-[4-chloro-2-(trifluoromethyl)phenyl]-1-(imidazol-1-yl)-2-propoxyethanimine

CAS Registry Number

Not Available

SMILES

CCCOCC(=NC1=C(C=C(Cl)C=C1)C(F)(F)F)N1C=CN=C1

InChI Identifier

InChI=1S/C15H15ClF3N3O/c1-2-7-23-9-14(22-6-5-20-10-22)21-13-4-3-11(16)8-12(13)15(17,18)19/h3-6,8,10H,2,7,9H2,1H3

InChI Key

HSMVPDGQOIQYSR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Trifluoromethylbenzenes

Direct Parent

Trifluoromethylbenzenes

Alternative Parents

Substituents

Trifluoromethylbenzene
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
N-substituted imidazole
Azole
Heteroaromatic compound
Imidazole
Dialkyl ether
Ether
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic oxygen compound
Organic nitrogen compound
Alkyl halide
Alkyl fluoride
Hydrocarbon derivative
Organohalogen compound
Organochloride
Organofluoride
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.55	ALOGPS
logP	3.58	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Basic)	6.31	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	39.41 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	83.83 m³·mol⁻¹	ChemAxon
Polarizability	31.65 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]+	183.904	30932474
DeepCCS	[M-H]-	181.527	30932474
DeepCCS	[M-2H]-	215.127	30932474
DeepCCS	[M+Na]+	191.368	30932474
AllCCS	[M+H]+	175.1	32859911
AllCCS	[M+H-H2O]+	172.1	32859911
AllCCS	[M+NH4]+	177.9	32859911
AllCCS	[M+Na]+	178.7	32859911
AllCCS	[M-H]-	174.1	32859911
AllCCS	[M+Na-2H]-	173.9	32859911
AllCCS	[M+HCOO]-	173.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Triflumizole	CCCOCC(=NC1=C(C=C(Cl)C=C1)C(F)(F)F)N1C=CN=C1	2881.7	Standard polar	33892256
Triflumizole	CCCOCC(=NC1=C(C=C(Cl)C=C1)C(F)(F)F)N1C=CN=C1	2209.7	Standard non polar	33892256
Triflumizole	CCCOCC(=NC1=C(C=C(Cl)C=C1)C(F)(F)F)N1C=CN=C1	2061.2	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 - Triflumizole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2020-08-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triflumizole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triflumizole 30V, Negative-QTOF	splash10-014i-9000000000-a4a0a0984316d9db46bc	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triflumizole 15V, Negative-QTOF	splash10-014i-9011000000-8e9d7ee72473f2c0d0e0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triflumizole 75V, Positive-QTOF	splash10-066r-9000000000-eabf0e553c201605e354	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triflumizole 90V, Positive-QTOF	splash10-014i-9000000000-42a5a7b3a757cd0c787f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triflumizole 30V, Positive-QTOF	splash10-05fr-9010000000-9b24ab4849078c738b0a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triflumizole 15V, Positive-QTOF	splash10-004i-1090000000-5f42dc4002e34b1428ab	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triflumizole 45V, Positive-QTOF	splash10-0ldi-9000000000-7feafed7f264f73defc0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triflumizole 60V, Positive-QTOF	splash10-1000-9000000000-5569bf40f9912d43dbaa	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triflumizole 45V, Negative-QTOF	splash10-014i-9000000000-ae0f43da2f99082bd14d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triflumizole 60V, Negative-QTOF	splash10-014i-9000000000-d80c895e1d1e387b84df	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triflumizole 10V, Positive-QTOF	Not Available	2020-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triflumizole 20V, Positive-QTOF	Not Available	2020-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triflumizole 40V, Positive-QTOF	Not Available	2020-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triflumizole 10V, Negative-QTOF	Not Available	2020-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triflumizole 20V, Negative-QTOF	Not Available	2020-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triflumizole 40V, Negative-QTOF	Not Available	2020-08-04	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

24590136

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91699

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 Triflumizole (HMDB0259199)

MOL for HMDB0259199 (Triflumizole)

3D MOL for HMDB0259199 (Triflumizole)

3D SDF for HMDB0259199 (Triflumizole)

3D-SDF for HMDB0259199 (Triflumizole)

PDB for HMDB0259199 (Triflumizole)

3D PDB for HMDB0259199 (Triflumizole)

SMILES for HMDB0259199 (Triflumizole)

INCHI for HMDB0259199 (Triflumizole)

Structure for HMDB0259199 (Triflumizole)

3D Structure for HMDB0259199 (Triflumizole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra