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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:21:13 UTC

Update Date

2022-03-07 02:56:21 UTC

HMDB ID

HMDB0039815

Secondary Accession Numbers

HMDB39815

Metabolite Identification

Common Name

Flusilazole

Description

Flusilazole, also known as DPX-H 6573 or nustar, belongs to the class of organic compounds known as fluorobenzenes. Fluorobenzenes are compounds containing one or more fluorine atoms attached to a benzene ring. Flusilazole has been detected, but not quantified in, breakfast cereal and cereals and cereal products. This could make flusilazole a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Flusilazole.

Structure

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

HMDB0039815
     RDKit          3D
Flusilazole
 37 39  0  0  0  0  0  0  0  0999 V2000
    0.8472    0.0212   -2.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3192    0.0995   -0.2366 Si  0  0  0  0  0  4  0  0  0  0  0  0
    1.7321   -0.0121    0.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9278   -0.5744    0.3601 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2016   -1.8889    0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3769   -2.0757   -0.2574 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501   -0.8810   -0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399    0.0040   -0.2577 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    1.7143    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8465    1.7865    0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5151    2.9608    0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8045    4.1362    0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4275    5.3275    0.6565 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5107    4.1049    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1440    2.8972   -0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9105   -1.2319    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9914   -1.9376    1.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9468   -2.9208    1.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8230   -3.2111    0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7630   -4.1979    0.4977 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7490   -2.5078   -0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7809   -1.5211   -0.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0737    0.5923   -2.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8010    0.5059   -2.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8729   -1.0432   -2.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924    0.9903    1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4404   -0.6540    1.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5823   -2.6917    0.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7570   -0.6150   -1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3759    0.8386    0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5459    3.0039    1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0421    5.0316   -0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1771    2.9066   -0.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2999   -1.7228    2.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0471   -3.5089    2.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4320   -2.7227   -1.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7721   -1.0023   -1.9191 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  2  0
  6  7  1  0
  7  8  2  0
  2  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  2 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
  8  4  1  0
 15  9  1  0
 22 16  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  5 28  1  0
  7 29  1  0
 10 30  1  0
 11 31  1  0
 14 32  1  0
 15 33  1  0
 17 34  1  0
 18 35  1  0
 21 36  1  0
 22 37  1  0
M  END


  Mrv1652305271900122D          

 22 24  0  0  0  0            999 V2000
    2.9557    1.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248    2.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9393    3.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7807    4.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182    3.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9393    2.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538    3.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3682    3.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6057    2.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4952   -0.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4153    0.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0827    1.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248    3.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6057    4.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538    2.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7807    2.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103    3.8913    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182    5.0991    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702   -0.2658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7501    0.5188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0827    1.0038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3682    2.2413    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 13  2  2  0  0  0  0
 13  3  1  0  0  0  0
 14  4  2  0  0  0  0
 14  5  1  0  0  0  0
 15  6  2  0  0  0  0
 15  7  1  0  0  0  0
 16  8  2  0  0  0  0
 16  9  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 10  1  0  0  0  0
 19 11  2  0  0  0  0
 20 10  2  0  0  0  0
 21 11  1  0  0  0  0
 21 12  1  0  0  0  0
 21 20  1  0  0  0  0
 22  1  1  0  0  0  0
 22 12  1  0  0  0  0
 22 15  1  0  0  0  0
 22 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039815

> <DATABASE_NAME>
hmdb

> <SMILES>
C[Si](CN1C=NC=N1)(C1=CC=C(F)C=C1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3

> <INCHI_KEY>
FQKUGOMFVDPBIZ-UHFFFAOYSA-N

> <FORMULA>
C16H15F2N3Si

> <MOLECULAR_WEIGHT>
315.3927

> <EXACT_MASS>
315.100330438

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
29.397715658524767

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{[bis(4-fluorophenyl)(methyl)silyl]methyl}-1H-1,2,4-triazole

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
4.683199999999999

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.3191228608522807

> <JCHEM_POLAR_SURFACE_AREA>
30.71

> <JCHEM_REFRACTIVITY>
89.79

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flusilazole

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0039815
     RDKit          3D
Flusilazole
 37 39  0  0  0  0  0  0  0  0999 V2000
    0.8472    0.0212   -2.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3192    0.0995   -0.2366 Si  0  0  0  0  0  4  0  0  0  0  0  0
    1.7321   -0.0121    0.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9278   -0.5744    0.3601 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2016   -1.8889    0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3769   -2.0757   -0.2574 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501   -0.8810   -0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399    0.0040   -0.2577 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    1.7143    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8465    1.7865    0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5151    2.9608    0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8045    4.1362    0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4275    5.3275    0.6565 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5107    4.1049    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1440    2.8972   -0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9105   -1.2319    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9914   -1.9376    1.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9468   -2.9208    1.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8230   -3.2111    0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7630   -4.1979    0.4977 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7490   -2.5078   -0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7809   -1.5211   -0.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0737    0.5923   -2.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8010    0.5059   -2.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8729   -1.0432   -2.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924    0.9903    1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4404   -0.6540    1.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5823   -2.6917    0.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7570   -0.6150   -1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3759    0.8386    0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5459    3.0039    1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0421    5.0316   -0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1771    2.9066   -0.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2999   -1.7228    2.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0471   -3.5089    2.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4320   -2.7227   -1.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7721   -1.0023   -1.9191 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  2  0
  6  7  1  0
  7  8  2  0
  2  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  2 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
  8  4  1  0
 15  9  1  0
 22 16  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  5 28  1  0
  7 29  1  0
 10 30  1  0
 11 31  1  0
 14 32  1  0
 15 33  1  0
 17 34  1  0
 18 35  1  0
 21 36  1  0
 22 37  1  0
M  END

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       5.517   2.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.286   4.954   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.620   7.264   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.057   8.185   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.367   6.851   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.620   4.184   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.954   6.494   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.287   6.851   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.597   5.517   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.391  -0.496   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.375   0.968   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.621   3.414   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.286   6.494   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.597   8.185   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.954   4.954   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.057   5.517   0.000  0.00  0.00           C+0
HETATM   17  F   UNK     0       0.953   7.264   0.000  0.00  0.00           F+0
HETATM   18  F   UNK     0       9.367   9.518   0.000  0.00  0.00           F+0
HETATM   19  N   UNK     0       6.851  -0.496   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       8.867   0.968   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0       7.621   1.874   0.000  0.00  0.00           N+0
HETATM   22 Si   UNK     0       6.287   4.184   0.000  0.00  0.00          Si+0
CONECT    1   22                                                            
CONECT    2    6   13                                                       
CONECT    3    7   13                                                       
CONECT    4    8   14                                                       
CONECT    5    9   14                                                       
CONECT    6    2   15                                                       
CONECT    7    3   15                                                       
CONECT    8    4   16                                                       
CONECT    9    5   16                                                       
CONECT   10   19   20                                                       
CONECT   11   19   21                                                       
CONECT   12   21   22                                                       
CONECT   13    2    3   17                                                  
CONECT   14    4    5   18                                                  
CONECT   15    6    7   22                                                  
CONECT   16    8    9   22                                                  
CONECT   17   13                                                            
CONECT   18   14                                                            
CONECT   19   10   11                                                       
CONECT   20   10   21                                                       
CONECT   21   11   12   20                                                  
CONECT   22    1   12   15   16                                             
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

COMPND    HMDB0039815
HETATM    1  C1  UNL     1       0.847   0.021  -2.012  1.00  0.00           C  
HETATM    2 SI1  UNL     1       0.319   0.099  -0.237  1.00  0.00          SI  
HETATM    3  C2  UNL     1       1.732  -0.012   0.947  1.00  0.00           C  
HETATM    4  N1  UNL     1       2.928  -0.574   0.360  1.00  0.00           N  
HETATM    5  C3  UNL     1       3.202  -1.889   0.362  1.00  0.00           C  
HETATM    6  N2  UNL     1       4.377  -2.076  -0.257  1.00  0.00           N  
HETATM    7  C4  UNL     1       4.850  -0.881  -0.652  1.00  0.00           C  
HETATM    8  N3  UNL     1       3.940   0.004  -0.258  1.00  0.00           N  
HETATM    9  C5  UNL     1      -0.536   1.714   0.041  1.00  0.00           C  
HETATM   10  C6  UNL     1      -1.846   1.787   0.477  1.00  0.00           C  
HETATM   11  C7  UNL     1      -2.515   2.961   0.695  1.00  0.00           C  
HETATM   12  C8  UNL     1      -1.805   4.136   0.454  1.00  0.00           C  
HETATM   13  F1  UNL     1      -2.427   5.327   0.656  1.00  0.00           F  
HETATM   14  C9  UNL     1      -0.511   4.105   0.023  1.00  0.00           C  
HETATM   15  C10 UNL     1       0.144   2.897  -0.190  1.00  0.00           C  
HETATM   16  C11 UNL     1      -0.910  -1.232   0.054  1.00  0.00           C  
HETATM   17  C12 UNL     1      -0.991  -1.938   1.230  1.00  0.00           C  
HETATM   18  C13 UNL     1      -1.947  -2.921   1.359  1.00  0.00           C  
HETATM   19  C14 UNL     1      -2.823  -3.211   0.334  1.00  0.00           C  
HETATM   20  F2  UNL     1      -3.763  -4.198   0.498  1.00  0.00           F  
HETATM   21  C15 UNL     1      -2.749  -2.508  -0.850  1.00  0.00           C  
HETATM   22  C16 UNL     1      -1.781  -1.521  -0.964  1.00  0.00           C  
HETATM   23  H1  UNL     1       0.074   0.592  -2.607  1.00  0.00           H  
HETATM   24  H2  UNL     1       1.801   0.506  -2.221  1.00  0.00           H  
HETATM   25  H3  UNL     1       0.873  -1.043  -2.313  1.00  0.00           H  
HETATM   26  H4  UNL     1       1.992   0.990   1.347  1.00  0.00           H  
HETATM   27  H5  UNL     1       1.440  -0.654   1.799  1.00  0.00           H  
HETATM   28  H6  UNL     1       2.582  -2.692   0.791  1.00  0.00           H  
HETATM   29  H7  UNL     1       5.757  -0.615  -1.177  1.00  0.00           H  
HETATM   30  H8  UNL     1      -2.376   0.839   0.657  1.00  0.00           H  
HETATM   31  H9  UNL     1      -3.546   3.004   1.038  1.00  0.00           H  
HETATM   32  H10 UNL     1       0.042   5.032  -0.164  1.00  0.00           H  
HETATM   33  H11 UNL     1       1.177   2.907  -0.533  1.00  0.00           H  
HETATM   34  H12 UNL     1      -0.300  -1.723   2.066  1.00  0.00           H  
HETATM   35  H13 UNL     1      -2.047  -3.509   2.281  1.00  0.00           H  
HETATM   36  H14 UNL     1      -3.432  -2.723  -1.671  1.00  0.00           H  
HETATM   37  H15 UNL     1      -1.772  -1.002  -1.919  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3    9   16
CONECT    3    4   26   27
CONECT    4    5    8
CONECT    5    6    6   28
CONECT    6    7
CONECT    7    8    8   29
CONECT    9   10   10   15
CONECT   10   11   30
CONECT   11   12   12   31
CONECT   12   13   14
CONECT   14   15   15   32
CONECT   15   33
CONECT   16   17   17   22
CONECT   17   18   34
CONECT   18   19   19   35
CONECT   19   20   21
CONECT   21   22   22   36
CONECT   22   37
END

HMDB0039815
     RDKit          3D
Flusilazole
 37 39  0  0  0  0  0  0  0  0999 V2000
    0.8472    0.0212   -2.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3192    0.0995   -0.2366 Si  0  0  0  0  0  4  0  0  0  0  0  0
    1.7321   -0.0121    0.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9278   -0.5744    0.3601 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2016   -1.8889    0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3769   -2.0757   -0.2574 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501   -0.8810   -0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399    0.0040   -0.2577 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    1.7143    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8465    1.7865    0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5151    2.9608    0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8045    4.1362    0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4275    5.3275    0.6565 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5107    4.1049    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1440    2.8972   -0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9105   -1.2319    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9914   -1.9376    1.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9468   -2.9208    1.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8230   -3.2111    0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7630   -4.1979    0.4977 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7490   -2.5078   -0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7809   -1.5211   -0.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0737    0.5923   -2.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8010    0.5059   -2.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8729   -1.0432   -2.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924    0.9903    1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4404   -0.6540    1.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5823   -2.6917    0.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7570   -0.6150   -1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3759    0.8386    0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5459    3.0039    1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0421    5.0316   -0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1771    2.9066   -0.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2999   -1.7228    2.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0471   -3.5089    2.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4320   -2.7227   -1.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7721   -1.0023   -1.9191 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  2  0
  6  7  1  0
  7  8  2  0
  2  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  2 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
  8  4  1  0
 15  9  1  0
 22 16  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  5 28  1  0
  7 29  1  0
 10 30  1  0
 11 31  1  0
 14 32  1  0
 15 33  1  0
 17 34  1  0
 18 35  1  0
 21 36  1  0
 22 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-[[Bis(4-fluorophenyl)methylsilyl]methyl]-1H-1,2,4-triazole	ChEBI
Bis(4-fluorophenyl)(methyl)(1H-1,2,4-triazol-1-ylmethyl)silane	ChEBI
Di(4-fluorophenyl)(1,2,4-triazole-2-ylmethyl)methylsilane	ChEBI
DPX-H 6573	ChEBI
Flusilazol	ChEBI
Nustar	ChEBI
1-[[Bis(4-fluorophenyl)methylsilyl]methyl]-1H-1,2,4-triazole, 9ci	HMDB
Bis(4-fluorophenyl)methyl(1H-1,2,4-triazol-1-ylmethyl)silane	HMDB
DPD 78710F	HMDB
DPX-N6573	HMDB
Fluzilazol	HMDB
Olymp	HMDB
PPX-H6573	HMDB
Punch	HMDB
Punch (pesticide)	HMDB
Punch 40Ec	HMDB
Sanction	HMDB
DPX-H6573	MeSH

Chemical Formula

C₁₆H₁₅F₂N₃Si

Average Molecular Weight

315.3927

Monoisotopic Molecular Weight

315.100330438

IUPAC Name

1-{[bis(4-fluorophenyl)(methyl)silyl]methyl}-1H-1,2,4-triazole

Traditional Name

flusilazole

CAS Registry Number

85509-19-9

SMILES

C[Si](CN1C=NC=N1)(C1=CC=C(F)C=C1)C1=CC=C(F)C=C1

InChI Identifier

InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3

InChI Key

FQKUGOMFVDPBIZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fluorobenzenes. Fluorobenzenes are compounds containing one or more fluorine atoms attached to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Halobenzenes

Direct Parent

Fluorobenzenes

Alternative Parents

Substituents

Fluorobenzene
Alkylarylsilane
Aryl fluoride
Aryl halide
Azole
Heteroaromatic compound
1,2,4-triazole
Azacycle
Organic metalloid salt
Organoheterocyclic compound
Alkylsilane
Organic nitrogen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Hydrocarbon derivative
Organopnictogen compound
Organosilicon compound
Organic salt
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

monofluorobenzenes (CHEBI:81922 )
triazoles (CHEBI:81922 )
organosilicon compound (CHEBI:81922 )
triazole fungicide (CHEBI:81922 )
conazole fungicide (CHEBI:81922 )
Conazole fungicides (C18733 )

Ontology

Cellular substructure

Membrane (HMDB: HMDB0039815)
Cell membrane (HMDB: HMDB0039815)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039815)

Source

Exogenous

Exogenous (HMDB: HMDB0039815)

Food

Food (HMDB: HMDB0039815)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Synthetic

Synthetic (HMDB: HMDB0039815)

Endogenous

Plant

Poaceae (HMDB: HMDB0039815)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039815)

Environmental role

Environmental contaminant (HMDB: HMDB0039815)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	48 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	3.70	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0043 g/L	ALOGPS
logP	3.55	ALOGPS
logP	4.68	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Basic)	2.32	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	30.71 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	89.79 m³·mol⁻¹	ChemAxon
Polarizability	29.4 Å³	ChemAxon
Number of Rings	3	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
AllCCS	[M+H]+	170.3	32859911
AllCCS	[M+H-H2O]+	167.2	32859911
AllCCS	[M+NH4]+	173.1	32859911
AllCCS	[M+Na]+	173.9	32859911
AllCCS	[M-H]-	157.5	32859911
AllCCS	[M+Na-2H]-	155.9	32859911
AllCCS	[M+HCOO]-	154.2	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.	6.5 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	25.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2088.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	328.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	167.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	190.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	310.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	744.1 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	631.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	68.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1137.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	485.2 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	1630.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	370.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	360.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	234.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	191.3 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	16.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Flusilazole	C[Si](CN1C=NC=N1)(C1=CC=C(F)C=C1)C1=CC=C(F)C=C1	3218.5	Standard polar	33892256
Flusilazole	C[Si](CN1C=NC=N1)(C1=CC=C(F)C=C1)C1=CC=C(F)C=C1	1971.5	Standard non polar	33892256
Flusilazole	C[Si](CN1C=NC=N1)(C1=CC=C(F)C=C1)C1=CC=C(F)C=C1	2097.3	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 - Flusilazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-6391000000-58c1e40b04652354bd03	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flusilazole 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 - Flusilazole LC-ESI-ITFT , positive-QTOF	splash10-0002-0490000000-39d80056f5db16499038	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flusilazole LC-ESI-ITFT , positive-QTOF	splash10-014i-0009000000-6135bc6e7ced4303f456	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flusilazole LC-ESI-ITFT , positive-QTOF	splash10-014i-0529000000-df5063029854eddf396d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flusilazole LC-ESI-ITFT , positive-QTOF	splash10-014i-0910000000-f2274dc3b6feafc0a19e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flusilazole LC-ESI-ITFT , positive-QTOF	splash10-014i-1910000000-649605add9fd017a67e4	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flusilazole LC-ESI-ITFT , positive-QTOF	splash10-014i-2910000000-998d977eff70b1cf5daa	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flusilazole LC-ESI-ITFT , positive-QTOF	splash10-014i-2900000000-103686e32036e4f84a18	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flusilazole LC-ESI-ITFT , positive-QTOF	splash10-014i-0009000000-2bcfbd100d5e2c03175c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flusilazole LC-ESI-ITFT , positive-QTOF	splash10-014i-0529000000-3bbbaf24136b844bab3b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flusilazole LC-ESI-ITFT , positive-QTOF	splash10-014i-0920000000-5b2e4b165d17b68e5208	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flusilazole LC-ESI-ITFT , positive-QTOF	splash10-014i-1910000000-06f090edc3dc944e0275	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flusilazole LC-ESI-ITFT , positive-QTOF	splash10-014i-1900000000-3c34df4678b578a8514e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flusilazole LC-ESI-ITFT , positive-QTOF	splash10-014i-2900000000-1ceecf7fd640b437d233	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flusilazole LC-ESI-ITFT , positive-QTOF	splash10-0002-0490000000-5bdaad1984c34ceca424	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flusilazole LC-ESI-ITFT , positive-QTOF	splash10-014i-0910000000-edfedfade39c4a6cbf06	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flusilazole LC-ESI-ITFT , positive-QTOF	splash10-014i-1900000000-9b251412d01db4c3c840	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flusilazole LC-ESI-ITFT , positive-QTOF	splash10-0002-0490000000-23eee096c8ba17c6a267	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flusilazole LC-ESI-ITFT , positive-QTOF	splash10-0002-0490000000-6b565d465a1fac37a227	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flusilazole LC-ESI-QFT , positive-QTOF	splash10-014i-1609000000-da4e6e3286e88abb3117	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flusilazole 10V, Positive-QTOF	splash10-014i-0009000000-e6fa033b873ebff0824b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flusilazole 20V, Positive-QTOF	splash10-03gi-4191000000-b3b103d45f4b84758649	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flusilazole 40V, Positive-QTOF	splash10-03di-3090000000-e054a41213455b411a9b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flusilazole 10V, Negative-QTOF	splash10-03di-4039000000-b86387acedc82eb51f52	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flusilazole 20V, Negative-QTOF	splash10-03e9-9017000000-175911b2630f2304a3e0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flusilazole 40V, Negative-QTOF	splash10-0f7k-9030000000-91507d1d26eb92fcd9e9	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

FDB019466

KNApSAcK ID

Not Available

Chemspider ID

66326

KEGG Compound ID

C18733

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Flusilazole

METLIN ID

Not Available

PubChem Compound

73675

PDB ID

Not Available

ChEBI ID

81922

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

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

Showing metabocard for Flusilazole (HMDB0039815)

MOL for HMDB0039815 (Flusilazole)

3D MOL for HMDB0039815 (Flusilazole)

3D SDF for HMDB0039815 (Flusilazole)

3D-SDF for HMDB0039815 (Flusilazole)

PDB for HMDB0039815 (Flusilazole)

3D PDB for HMDB0039815 (Flusilazole)

SMILES for HMDB0039815 (Flusilazole)

INCHI for HMDB0039815 (Flusilazole)

Structure for HMDB0039815 (Flusilazole)

3D Structure for HMDB0039815 (Flusilazole)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra