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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 21:36:36 UTC

Update Date

2022-11-23 22:29:20 UTC

HMDB ID

HMDB0259142

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Triadimefon

Description

Triadimefon belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Based on a literature review a significant number of articles have been published on Triadimefon. This compound has been identified in human blood as reported by (PMID: 31557052 ). Triadimefon is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Triadimefon 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

HMDB0259142
     RDKit          3D
TRIADIMEFON
 36 37  0  0  0  0  0  0  0  0999 V2000
   -2.3491   -1.3519    1.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3989   -0.6653   -0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1567    0.6238    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2537   -1.5336   -1.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0366   -0.4892   -0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7899   -1.0086   -1.7994 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0271    0.2823   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1939    0.2474   -0.8187 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191   -0.2588   -0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4264   -0.1609   -1.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6858   -0.6284   -1.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -1.2165   -0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5969   -1.8445    0.3209 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0297   -1.3200    0.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7442   -0.8474    0.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3213    1.6701    0.1162 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7579    2.4812   -0.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9820    3.7198   -0.3173 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6694    3.6246    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2613    2.3501    1.2370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0725   -0.6372    1.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5870   -2.1638    1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3480   -1.8193    1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1980    0.3144    0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3153    1.1351   -0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7959    1.2618    0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6923   -2.3927   -0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5737   -1.9303   -1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0208   -0.9413   -1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2271   -0.1901    0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2041    0.2956   -2.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4702   -0.5604   -1.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2161   -1.7726    1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9861   -0.9291    1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9292    2.2544   -1.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7184    4.4012    1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  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
  7 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 15  9  1  0
 20 16  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  4 29  1  0
  7 30  1  0
 10 31  1  0
 11 32  1  0
 14 33  1  0
 15 34  1  0
 17 35  1  0
 19 36  1  0
M  END

  Mrv0541 08291403462D          

 20 21  0  0  0  0            999 V2000
    0.7145    2.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    2.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    3.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253    1.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.8161    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    0.9590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    1.7437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.2286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  3  1  0  0  0  0
 14 12  1  0  0  0  0
 15 10  1  0  0  0  0
 16  8  1  0  0  0  0
 16  9  2  0  0  0  0
 17  8  2  0  0  0  0
 18  9  1  0  0  0  0
 18 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19 12  2  0  0  0  0
 20 11  1  0  0  0  0
 20 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259142

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(C)C(=O)C(OC1=CC=C(Cl)C=C1)N1C=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3

> <INCHI_KEY>
WURBVZBTWMNKQT-UHFFFAOYSA-N

> <FORMULA>
C14H16ClN3O2

> <MOLECULAR_WEIGHT>
293.749

> <EXACT_MASS>
293.093104478

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
29.226757093230347

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
3.971188098666668

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.62281607343005

> <JCHEM_PKA_STRONGEST_BASIC>
1.929936694907393

> <JCHEM_POLAR_SURFACE_AREA>
57.010000000000005

> <JCHEM_REFRACTIVITY>
87.73670000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
typhon

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259142
     RDKit          3D
TRIADIMEFON
 36 37  0  0  0  0  0  0  0  0999 V2000
   -2.3491   -1.3519    1.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3989   -0.6653   -0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1567    0.6238    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2537   -1.5336   -1.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0366   -0.4892   -0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7899   -1.0086   -1.7994 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0271    0.2823   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1939    0.2474   -0.8187 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191   -0.2588   -0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4264   -0.1609   -1.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6858   -0.6284   -1.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -1.2165   -0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5969   -1.8445    0.3209 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0297   -1.3200    0.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7442   -0.8474    0.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3213    1.6701    0.1162 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7579    2.4812   -0.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9820    3.7198   -0.3173 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6694    3.6246    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2613    2.3501    1.2370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0725   -0.6372    1.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5870   -2.1638    1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3480   -1.8193    1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1980    0.3144    0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3153    1.1351   -0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7959    1.2618    0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6923   -2.3927   -0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5737   -1.9303   -1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0208   -0.9413   -1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2271   -0.1901    0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2041    0.2956   -2.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4702   -0.5604   -1.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2161   -1.7726    1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9861   -0.9291    1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9292    2.2544   -1.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7184    4.4012    1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  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
  7 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 15  9  1  0
 20 16  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  4 29  1  0
  7 30  1  0
 10 31  1  0
 11 32  1  0
 14 33  1  0
 15 34  1  0
 17 35  1  0
 19 36  1  0
M  END

HEADER    PROTEIN                                 29-AUG-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-AUG-14         0                                  
HETATM    1  C   UNK     0       1.334   4.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.437   4.366   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.897   7.034   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   5.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336   3.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336   6.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   4.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.565   1.790   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.581   3.255   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669   4.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   5.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   6.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   5.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   5.700   0.000  0.00  0.00           C+0
HETATM   15 Cl   UNK     0      12.003   3.390   0.000  0.00  0.00          Cl+0
HETATM   16  N   UNK     0       6.105   1.790   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       4.089   3.255   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       5.335   4.160   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0       4.001   8.010   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       6.668   6.470   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   14                                                            
CONECT    3   14                                                            
CONECT    4    6   10                                                       
CONECT    5    7   10                                                       
CONECT    6    4   11                                                       
CONECT    7    5   11                                                       
CONECT    8   16   17                                                       
CONECT    9   16   18                                                       
CONECT   10    4    5   15                                                  
CONECT   11    6    7   20                                                  
CONECT   12   13   14   19                                                  
CONECT   13   12   18   20                                                  
CONECT   14    1    2    3   12                                             
CONECT   15   10                                                            
CONECT   16    8    9                                                       
CONECT   17    8   18                                                       
CONECT   18    9   13   17                                                  
CONECT   19   12                                                            
CONECT   20   11   13                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0259142
HETATM    1  C1  UNL     1      -2.349  -1.352   1.194  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.399  -0.665  -0.171  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.157   0.624   0.005  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.254  -1.534  -1.091  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.037  -0.489  -0.730  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.790  -1.009  -1.799  1.00  0.00           O  
HETATM    7  C6  UNL     1       0.027   0.282  -0.051  1.00  0.00           C  
HETATM    8  O2  UNL     1       1.194   0.247  -0.819  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.419  -0.259  -0.483  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.426  -0.161  -1.457  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.686  -0.628  -1.240  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.001  -1.216  -0.040  1.00  0.00           C  
HETATM   13 CL1  UNL     1       6.597  -1.844   0.321  1.00  0.00          CL  
HETATM   14  C11 UNL     1       4.030  -1.320   0.921  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.744  -0.847   0.711  1.00  0.00           C  
HETATM   16  N1  UNL     1      -0.321   1.670   0.116  1.00  0.00           N  
HETATM   17  C13 UNL     1      -0.758   2.481  -0.849  1.00  0.00           C  
HETATM   18  N2  UNL     1      -0.982   3.720  -0.317  1.00  0.00           N  
HETATM   19  C14 UNL     1      -0.669   3.625   0.980  1.00  0.00           C  
HETATM   20  N3  UNL     1      -0.261   2.350   1.237  1.00  0.00           N  
HETATM   21  H1  UNL     1      -2.073  -0.637   1.972  1.00  0.00           H  
HETATM   22  H2  UNL     1      -1.587  -2.164   1.205  1.00  0.00           H  
HETATM   23  H3  UNL     1      -3.348  -1.819   1.340  1.00  0.00           H  
HETATM   24  H4  UNL     1      -4.198   0.314   0.321  1.00  0.00           H  
HETATM   25  H5  UNL     1      -3.315   1.135  -0.965  1.00  0.00           H  
HETATM   26  H6  UNL     1      -2.796   1.262   0.813  1.00  0.00           H  
HETATM   27  H7  UNL     1      -3.692  -2.393  -0.572  1.00  0.00           H  
HETATM   28  H8  UNL     1      -2.574  -1.930  -1.899  1.00  0.00           H  
HETATM   29  H9  UNL     1      -4.021  -0.941  -1.625  1.00  0.00           H  
HETATM   30  H10 UNL     1       0.227  -0.190   0.953  1.00  0.00           H  
HETATM   31  H11 UNL     1       3.204   0.296  -2.405  1.00  0.00           H  
HETATM   32  H12 UNL     1       5.470  -0.560  -1.979  1.00  0.00           H  
HETATM   33  H13 UNL     1       4.216  -1.773   1.886  1.00  0.00           H  
HETATM   34  H14 UNL     1       1.986  -0.929   1.464  1.00  0.00           H  
HETATM   35  H15 UNL     1      -0.929   2.254  -1.908  1.00  0.00           H  
HETATM   36  H16 UNL     1      -0.718   4.401   1.728  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    4    5
CONECT    3   24   25   26
CONECT    4   27   28   29
CONECT    5    6    6    7
CONECT    7    8   16   30
CONECT    8    9
CONECT    9   10   10   15
CONECT   10   11   31
CONECT   11   12   12   32
CONECT   12   13   14
CONECT   14   15   15   33
CONECT   15   34
CONECT   16   17   20
CONECT   17   18   18   35
CONECT   18   19
CONECT   19   20   20   36
END

HMDB0259142
     RDKit          3D
TRIADIMEFON
 36 37  0  0  0  0  0  0  0  0999 V2000
   -2.3491   -1.3519    1.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3989   -0.6653   -0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1567    0.6238    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2537   -1.5336   -1.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0366   -0.4892   -0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7899   -1.0086   -1.7994 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0271    0.2823   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1939    0.2474   -0.8187 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191   -0.2588   -0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4264   -0.1609   -1.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6858   -0.6284   -1.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -1.2165   -0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5969   -1.8445    0.3209 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0297   -1.3200    0.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7442   -0.8474    0.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3213    1.6701    0.1162 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7579    2.4812   -0.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9820    3.7198   -0.3173 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6694    3.6246    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2613    2.3501    1.2370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0725   -0.6372    1.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5870   -2.1638    1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3480   -1.8193    1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1980    0.3144    0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3153    1.1351   -0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7959    1.2618    0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6923   -2.3927   -0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5737   -1.9303   -1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0208   -0.9413   -1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2271   -0.1901    0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2041    0.2956   -2.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4702   -0.5604   -1.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2161   -1.7726    1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9861   -0.9291    1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9292    2.2544   -1.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7184    4.4012    1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  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
  7 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 15  9  1  0
 20 16  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  4 29  1  0
  7 30  1  0
 10 31  1  0
 11 32  1  0
 14 33  1  0
 15 34  1  0
 17 35  1  0
 19 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Bayleton	MeSH
Azocene	MeSH
Triadimefon nitrate	MeSH
Tripinacloraz	MeSH
Triadimefon sulfate	MeSH
1-(1,2,4-Triazolyl)-1-(4-chlorophenoxy)-3,3-dimethylbutan-2-one	MeSH
Triadimenol	MeSH

Chemical Formula

C₁₄H₁₆ClN₃O₂

Average Molecular Weight

293.749

Monoisotopic Molecular Weight

293.093104478

IUPAC Name

1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one

Traditional Name

typhon

CAS Registry Number

Not Available

SMILES

CC(C)(C)C(=O)C(OC1=CC=C(Cl)C=C1)N1C=NC=N1

InChI Identifier

InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3

InChI Key

WURBVZBTWMNKQT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Azole
Heteroaromatic compound
1,2,4-triazole
Ketone
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organochloride
Organohalogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

aromatic ether (CHEBI:84002 )
monochlorobenzenes (CHEBI:84002 )
ketone (CHEBI:84002 )
triazoles (CHEBI:84002 )
Conazole fungicides (C11156 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Organelle

Endoplasmic reticulum (HMDB: HMDB0259142)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Naturally occurring process

Biological process

Cellular process

Apoptosis (HMDB: HMDB0259142)

Biochemical pathway

Metabolic pathway

Metabolic Pathways (HMDB: HMDB0259142)
Brassinosteroid Biosynthesis (HMDB: HMDB0259142)

Disease pathway

Antifungal Agents (HMDB: HMDB0259142)

Biochemical process

Cell cycle (HMDB: HMDB0259142)

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.66	ALOGPS
logP	3.97	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	18.62	ChemAxon
pKa (Strongest Basic)	1.93	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	57.01 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	87.74 m³·mol⁻¹	ChemAxon
Polarizability	29.23 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	168.117	30932474
DeepCCS	[M-H]-	165.759	30932474
DeepCCS	[M-2H]-	198.646	30932474
DeepCCS	[M+Na]+	174.211	30932474
AllCCS	[M+H]+	164.6	32859911
AllCCS	[M+H-H2O]+	161.2	32859911
AllCCS	[M+NH4]+	167.7	32859911
AllCCS	[M+Na]+	168.6	32859911
AllCCS	[M-H]-	167.1	32859911
AllCCS	[M+Na-2H]-	166.9	32859911
AllCCS	[M+HCOO]-	166.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
TRIADIMEFON	CC(C)(C)C(=O)C(OC1=CC=C(Cl)C=C1)N1C=NC=N1	2980.4	Standard polar	33892256
TRIADIMEFON	CC(C)(C)C(=O)C(OC1=CC=C(Cl)C=C1)N1C=NC=N1	2049.4	Standard non polar	33892256
TRIADIMEFON	CC(C)(C)C(=O)C(OC1=CC=C(Cl)C=C1)N1C=NC=N1	1976.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
TRIADIMEFON,1TMS,isomer #1	CC(C)(C)C(O[Si](C)(C)C)=C(OC1=CC=C(Cl)C=C1)N1C=NC=N1	2126.5	Semi standard non polar	33892256
TRIADIMEFON,1TMS,isomer #1	CC(C)(C)C(O[Si](C)(C)C)=C(OC1=CC=C(Cl)C=C1)N1C=NC=N1	2062.6	Standard non polar	33892256
TRIADIMEFON,1TMS,isomer #1	CC(C)(C)C(O[Si](C)(C)C)=C(OC1=CC=C(Cl)C=C1)N1C=NC=N1	3087.1	Standard polar	33892256
TRIADIMEFON,1TBDMS,isomer #1	CC(C)(C)C(O[Si](C)(C)C(C)(C)C)=C(OC1=CC=C(Cl)C=C1)N1C=NC=N1	2343.2	Semi standard non polar	33892256
TRIADIMEFON,1TBDMS,isomer #1	CC(C)(C)C(O[Si](C)(C)C(C)(C)C)=C(OC1=CC=C(Cl)C=C1)N1C=NC=N1	2236.9	Standard non polar	33892256
TRIADIMEFON,1TBDMS,isomer #1	CC(C)(C)C(O[Si](C)(C)C(C)(C)C)=C(OC1=CC=C(Cl)C=C1)N1C=NC=N1	3148.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Triadimefon GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4r-9030000000-c414d5a3808848a6fc5b	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triadimefon GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0a4i-9210000000-3c591878535ec2d7697d	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 - Triadimefon 75V, Positive-QTOF	splash10-0aor-9300000000-9e2ffebb2c68f9296c3d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triadimefon 90V, Positive-QTOF	splash10-0a4j-9200000000-db2aa41d3bfffb794d32	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triadimefon 30V, Negative-QTOF	splash10-014i-9000000000-6415002f50eb03024327	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triadimefon 90V, Negative-QTOF	splash10-014i-9000000000-fe9a5440853bb8f6a93b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triadimefon 75V, Negative-QTOF	splash10-014i-9000000000-3b6b2d522121d1d48144	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triadimefon 15V, Negative-QTOF	splash10-014i-9000000000-edcbd6d97fd7abde8450	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triadimefon 45V, Positive-QTOF	splash10-014i-9300000000-95dc668b4cc14690b6df	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triadimefon 60V, Positive-QTOF	splash10-066r-9300000000-b944add93b6c94d81bd0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triadimefon 30V, Positive-QTOF	splash10-014j-7900000000-887e390a0adfc38abce4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triadimefon 15V, Positive-QTOF	splash10-0006-0790000000-46d964908b1277eb9413	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triadimefon 15V, Positive-QTOF	splash10-0006-0790000000-bd2e0a5a61cd1b2039ff	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triadimefon 45V, Negative-QTOF	splash10-014i-9000000000-c95a6b509899716e5d03	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triadimefon 90V, Positive-QTOF	splash10-0a4j-9200000000-815e728bb4fa122e834f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triadimefon 30V, Positive-QTOF	splash10-014j-7900000000-c0170f59aa16d1a4a35d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triadimefon 60V, Negative-QTOF	splash10-014i-9000000000-5be98611da02cda65941	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triadimefon 10V, Positive-QTOF	splash10-0006-0090000000-9fac38153b0359f0ba85	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triadimefon 20V, Positive-QTOF	splash10-0006-3090000000-f170d3b94b47a62f5b20	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triadimefon 40V, Positive-QTOF	splash10-0imi-2910000000-5471b43f1aa3e5fa9fc8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triadimefon 10V, Negative-QTOF	splash10-0006-0090000000-a7307b5ee7ff075a190f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triadimefon 20V, Negative-QTOF	splash10-0006-2090000000-d1eba475053c73b6e074	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triadimefon 40V, Negative-QTOF	splash10-0690-8590000000-b8424465034742b59028	2016-08-03	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

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

36029

KEGG Compound ID

C11156

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Triadimefon

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

84002

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 Triadimefon (HMDB0259142)

MOL for HMDB0259142 (Triadimefon)

3D MOL for HMDB0259142 (Triadimefon)

3D SDF for HMDB0259142 (Triadimefon)

3D-SDF for HMDB0259142 (Triadimefon)

PDB for HMDB0259142 (Triadimefon)

3D PDB for HMDB0259142 (Triadimefon)

SMILES for HMDB0259142 (Triadimefon)

INCHI for HMDB0259142 (Triadimefon)

Structure for HMDB0259142 (Triadimefon)

3D Structure for HMDB0259142 (Triadimefon)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra