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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 21:36:41 UTC

Update Date

2022-11-23 22:29:20 UTC

HMDB ID

HMDB0259143

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Triadimenol

Description

Triadimenol belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Triadimenol is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Triadimenol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Triadimenol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Triadimenol 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

HMDB0259143
     RDKit          3D
TRIADIMENOL
 38 39  0  0  0  0  0  0  0  0999 V2000
   -2.8603    0.4171    0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0042   -0.7745    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3751   -1.3737    1.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9663   -1.8528   -0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0421   -0.5129   -0.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3195   -1.7013   -1.2142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0226    0.5608   -0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7355    0.2433    0.3703 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0429   -0.1059    0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5425   -0.3728    1.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8581   -0.7347    1.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7178   -0.8401    0.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3957   -1.3002    1.1170 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2535   -0.5835   -0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220   -0.2187   -0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5167    1.9004   -0.7895 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9096    2.6251   -1.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988    3.8445   -1.4376 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1449    3.8738   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6676    2.6792    0.2654 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8759    1.0972   -0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4393    0.8512    1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9234    0.1013    0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4250   -1.8831    1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2431   -0.5861    2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0476   -2.1298    1.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4694   -2.8343   -0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0958   -1.6960   -1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989   -1.8601    0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5971   -0.2748   -1.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4716   -2.0296   -2.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6825    0.4753   -1.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215   -0.3085    2.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2700   -0.9470    2.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9114   -0.6600   -1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6165   -0.0314   -1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9018    2.2509   -2.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3535    4.6917    0.5951 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  1  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
  5 30  1  0
  6 31  1  0
  7 32  1  0
 10 33  1  0
 11 34  1  0
 14 35  1  0
 15 36  1  0
 17 37  1  0
 19 38  1  0
M  END


  Mrv1652307282022162D          

 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  1  0  0  0  0
 20 11  1  0  0  0  0
 20 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259143

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H18ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,12-13,19H,1-3H3

> <INCHI_KEY>
BAZVSMNPJJMILC-UHFFFAOYSA-N

> <FORMULA>
C14H18ClN3O2

> <MOLECULAR_WEIGHT>
295.765

> <EXACT_MASS>
295.108754542

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
29.894886974857048

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <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-ol

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
3.2805276696666668

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.182032878319085

> <JCHEM_PKA_STRONGEST_BASIC>
1.9747342045426044

> <JCHEM_POLAR_SURFACE_AREA>
60.17

> <JCHEM_REFRACTIVITY>
88.33490000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triadimenol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259143
     RDKit          3D
TRIADIMENOL
 38 39  0  0  0  0  0  0  0  0999 V2000
   -2.8603    0.4171    0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0042   -0.7745    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3751   -1.3737    1.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9663   -1.8528   -0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0421   -0.5129   -0.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3195   -1.7013   -1.2142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0226    0.5608   -0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7355    0.2433    0.3703 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0429   -0.1059    0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5425   -0.3728    1.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8581   -0.7347    1.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7178   -0.8401    0.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3957   -1.3002    1.1170 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2535   -0.5835   -0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220   -0.2187   -0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5167    1.9004   -0.7895 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9096    2.6251   -1.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988    3.8445   -1.4376 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1449    3.8738   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6676    2.6792    0.2654 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8759    1.0972   -0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4393    0.8512    1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9234    0.1013    0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4250   -1.8831    1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2431   -0.5861    2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0476   -2.1298    1.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4694   -2.8343   -0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0958   -1.6960   -1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989   -1.8601    0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5971   -0.2748   -1.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4716   -2.0296   -2.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6825    0.4753   -1.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215   -0.3085    2.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2700   -0.9470    2.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9114   -0.6600   -1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6165   -0.0314   -1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9018    2.2509   -2.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3535    4.6917    0.5951 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  1  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
  5 30  1  0
  6 31  1  0
  7 32  1  0
 10 33  1  0
 11 34  1  0
 14 35  1  0
 15 36  1  0
 17 37  1  0
 19 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       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    HMDB0259143
HETATM    1  C1  UNL     1      -2.860   0.417   0.461  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.004  -0.775   0.108  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.375  -1.374   1.345  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.966  -1.853  -0.419  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.042  -0.513  -0.990  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.319  -1.701  -1.214  1.00  0.00           O  
HETATM    7  C6  UNL     1      -0.023   0.561  -0.748  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.735   0.243   0.370  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.043  -0.106   0.475  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.542  -0.373   1.742  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.858  -0.735   1.944  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.718  -0.840   0.873  1.00  0.00           C  
HETATM   13 CL1  UNL     1       6.396  -1.300   1.117  1.00  0.00          CL  
HETATM   14  C11 UNL     1       4.254  -0.584  -0.383  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.922  -0.219  -0.574  1.00  0.00           C  
HETATM   16  N1  UNL     1      -0.517   1.900  -0.789  1.00  0.00           N  
HETATM   17  C13 UNL     1      -0.910   2.625  -1.852  1.00  0.00           C  
HETATM   18  N2  UNL     1      -1.299   3.844  -1.438  1.00  0.00           N  
HETATM   19  C14 UNL     1      -1.145   3.874  -0.107  1.00  0.00           C  
HETATM   20  N3  UNL     1      -0.668   2.679   0.265  1.00  0.00           N  
HETATM   21  H1  UNL     1      -2.876   1.097  -0.401  1.00  0.00           H  
HETATM   22  H2  UNL     1      -2.439   0.851   1.393  1.00  0.00           H  
HETATM   23  H3  UNL     1      -3.923   0.101   0.620  1.00  0.00           H  
HETATM   24  H4  UNL     1      -0.425  -1.883   1.120  1.00  0.00           H  
HETATM   25  H5  UNL     1      -1.243  -0.586   2.142  1.00  0.00           H  
HETATM   26  H6  UNL     1      -2.048  -2.130   1.802  1.00  0.00           H  
HETATM   27  H7  UNL     1      -2.469  -2.834  -0.269  1.00  0.00           H  
HETATM   28  H8  UNL     1      -3.096  -1.696  -1.498  1.00  0.00           H  
HETATM   29  H9  UNL     1      -3.899  -1.860   0.159  1.00  0.00           H  
HETATM   30  H10 UNL     1      -1.597  -0.275  -1.915  1.00  0.00           H  
HETATM   31  H11 UNL     1      -0.472  -2.030  -2.148  1.00  0.00           H  
HETATM   32  H12 UNL     1       0.683   0.475  -1.636  1.00  0.00           H  
HETATM   33  H13 UNL     1       1.921  -0.308   2.625  1.00  0.00           H  
HETATM   34  H14 UNL     1       4.270  -0.947   2.918  1.00  0.00           H  
HETATM   35  H15 UNL     1       4.911  -0.660  -1.242  1.00  0.00           H  
HETATM   36  H16 UNL     1       2.617  -0.031  -1.570  1.00  0.00           H  
HETATM   37  H17 UNL     1      -0.902   2.251  -2.882  1.00  0.00           H  
HETATM   38  H18 UNL     1      -1.354   4.692   0.595  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    7   30
CONECT    6   31
CONECT    7    8   16   32
CONECT    8    9
CONECT    9   10   10   15
CONECT   10   11   33
CONECT   11   12   12   34
CONECT   12   13   14
CONECT   14   15   15   35
CONECT   15   36
CONECT   16   17   20
CONECT   17   18   18   37
CONECT   18   19
CONECT   19   20   20   38
END

HMDB0259143
     RDKit          3D
TRIADIMENOL
 38 39  0  0  0  0  0  0  0  0999 V2000
   -2.8603    0.4171    0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0042   -0.7745    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3751   -1.3737    1.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9663   -1.8528   -0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0421   -0.5129   -0.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3195   -1.7013   -1.2142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0226    0.5608   -0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7355    0.2433    0.3703 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0429   -0.1059    0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5425   -0.3728    1.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8581   -0.7347    1.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7178   -0.8401    0.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3957   -1.3002    1.1170 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2535   -0.5835   -0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220   -0.2187   -0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5167    1.9004   -0.7895 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9096    2.6251   -1.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988    3.8445   -1.4376 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1449    3.8738   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6676    2.6792    0.2654 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8759    1.0972   -0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4393    0.8512    1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9234    0.1013    0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4250   -1.8831    1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2431   -0.5861    2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0476   -2.1298    1.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4694   -2.8343   -0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0958   -1.6960   -1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989   -1.8601    0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5971   -0.2748   -1.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4716   -2.0296   -2.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6825    0.4753   -1.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215   -0.3085    2.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2700   -0.9470    2.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9114   -0.6600   -1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6165   -0.0314   -1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9018    2.2509   -2.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3535    4.6917    0.5951 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  1  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
  5 30  1  0
  6 31  1  0
  7 32  1  0
 10 33  1  0
 11 34  1  0
 14 35  1  0
 15 36  1  0
 17 37  1  0
 19 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(4-Chlorophenoxy)-1-tert-butyl-2-(1H-1,2,4-triazole-1-yl)ethanol	ChEBI
alpha-Tert-butyl-beta-(4-chlorophenoxy)-1H-1,2,4-triazole-1-ethanol	ChEBI
beta-(4-Chlorophenoxy)-alpha-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol	ChEBI
a-Tert-butyl-b-(4-chlorophenoxy)-1H-1,2,4-triazole-1-ethanol	Generator
Α-tert-butyl-β-(4-chlorophenoxy)-1H-1,2,4-triazole-1-ethanol	Generator
b-(4-Chlorophenoxy)-a-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol	Generator
Β-(4-chlorophenoxy)-α-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol	Generator
Azocene	MeSH
Triadimefon	MeSH
Triadimefon nitrate	MeSH
1-(1,2,4-Triazolyl)-1-(4-chlorophenoxy)-3,3-dimethylbutan-2-one	MeSH
Bayleton	MeSH
Tripinacloraz	MeSH
Triadimefon sulfate	MeSH

Chemical Formula

C₁₄H₁₈ClN₃O₂

Average Molecular Weight

295.765

Monoisotopic Molecular Weight

295.108754542

IUPAC Name

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

Traditional Name

triadimenol

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/C14H18ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,12-13,19H,1-3H3

InChI Key

BAZVSMNPJJMILC-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
Secondary alcohol
Azacycle
Organoheterocyclic compound
Organochloride
Organohalogen compound
Alcohol
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

aromatic ether (CHEBI:9666 )
secondary alcohol (CHEBI:9666 )
monochlorobenzenes (CHEBI:9666 )
triazole fungicide (CHEBI:9666 )
conazole fungicide (CHEBI:9666 )
Conazole fungicides (C11127 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Organelle

Mitochondrion (HMDB: HMDB0259143)
Endoplasmic reticulum (HMDB: HMDB0259143)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Naturally occurring process

Biological process

Biochemical pathway

Disease pathway

Antifungal Agents (HMDB: HMDB0259143)

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	2.88	ALOGPS
logP	3.28	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	13.18	ChemAxon
pKa (Strongest Basic)	1.97	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	60.17 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	88.33 m³·mol⁻¹	ChemAxon
Polarizability	29.89 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]+	167.972	30932474
DeepCCS	[M-H]-	165.614	30932474
DeepCCS	[M-2H]-	198.5	30932474
DeepCCS	[M+Na]+	174.065	30932474
AllCCS	[M+H]+	166.7	32859911
AllCCS	[M+H-H2O]+	163.3	32859911
AllCCS	[M+NH4]+	169.7	32859911
AllCCS	[M+Na]+	170.6	32859911
AllCCS	[M-H]-	168.5	32859911
AllCCS	[M+Na-2H]-	168.4	32859911
AllCCS	[M+HCOO]-	168.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
TRIADIMENOL	CC(C)(C)C(O)C(OC1=CC=C(Cl)C=C1)N1C=NC=N1	3155.6	Standard polar	33892256
TRIADIMENOL	CC(C)(C)C(O)C(OC1=CC=C(Cl)C=C1)N1C=NC=N1	2100.1	Standard non polar	33892256
TRIADIMENOL	CC(C)(C)C(O)C(OC1=CC=C(Cl)C=C1)N1C=NC=N1	2073.0	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 - Triadimenol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2020-08-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triadimenol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triadimenol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triadimenol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-092c-9700000000-948a85b65d93d07b4743	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 - Triadimenol LC-ESI-QFT 20V, positive-QTOF	splash10-00di-9000000000-da117974d5a956517c30	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triadimenol LC-ESI-QTOF 10V, positive-QTOF	splash10-004j-0090000000-7ea1b1f496c177246a8b	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triadimenol LC-ESI-QTOF 20V, positive-QTOF	splash10-002f-0950000000-324271dcdd2f02c7cb48	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triadimenol LC-ESI-QTOF 30V, positive-QTOF	splash10-0006-0900000000-0754b93a2d50318e81cb	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triadimenol LC-ESI-QTOF 40V, positive-QTOF	splash10-0006-0900000000-acba2f86fd1abed07a43	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triadimenol LC-ESI-QTOF 50V, positive-QTOF	splash10-004l-0900000000-c996e84647637b92c4fb	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triadimenol LC-ESI-QTOF 26V, positive-QTOF	splash10-00di-9100000000-0574c3e007b1501c2f2b	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triadimenol 35V, Positive-QTOF	splash10-00di-9000000000-da117974d5a956517c30	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triadimenol 30V, Positive-QTOF	splash10-00di-9000000000-b5ce3367b3b519efcfc4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triadimenol 50V, Positive-QTOF	splash10-004l-0900000000-c996e84647637b92c4fb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triadimenol 15V, Positive-QTOF	splash10-00di-9000000000-f299629146d503d157ba	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triadimenol 20V, Positive-QTOF	splash10-002f-0950000000-324271dcdd2f02c7cb48	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triadimenol 10V, Positive-QTOF	splash10-004j-0090000000-7ea1b1f496c177246a8b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triadimenol 30V, Positive-QTOF	splash10-0006-0900000000-0754b93a2d50318e81cb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triadimenol 40V, Positive-QTOF	splash10-0006-0900000000-acba2f86fd1abed07a43	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triadimenol 10V, Positive-QTOF	splash10-004j-0090000000-aa96c2175ebd7e207154	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triadimenol 10V, Positive-QTOF	splash10-00di-9060000000-d4eeb91dde10bda751fe	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triadimenol 20V, Positive-QTOF	splash10-00di-9020000000-92de40ff983e3123539c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triadimenol 40V, Positive-QTOF	splash10-00dr-9300000000-09dc07f7fa22c04f7994	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triadimenol 10V, Negative-QTOF	splash10-014i-9010000000-ad3cd7c8a96d055dea6f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triadimenol 20V, Negative-QTOF	splash10-014i-9200000000-9a1d909c36d7173635ca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triadimenol 40V, Negative-QTOF	splash10-014l-9100000000-bfd9392f5d1ebc0723c4	2016-08-03	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

37749

KEGG Compound ID

C11127

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

9666

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1314101

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 Triadimenol (HMDB0259143)

MOL for HMDB0259143 (Triadimenol)

3D MOL for HMDB0259143 (Triadimenol)

3D SDF for HMDB0259143 (Triadimenol)

3D-SDF for HMDB0259143 (Triadimenol)

PDB for HMDB0259143 (Triadimenol)

3D PDB for HMDB0259143 (Triadimenol)

SMILES for HMDB0259143 (Triadimenol)

INCHI for HMDB0259143 (Triadimenol)

Structure for HMDB0259143 (Triadimenol)

3D Structure for HMDB0259143 (Triadimenol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra