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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:29:42 UTC

Update Date

2021-09-26 23:15:54 UTC

HMDB ID

HMDB0258762

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Tebuconazole

Description

1-(4-chlorophenyl)-4,4-dimethyl-3-(1H-1,2,4-triazol-1-ylmethyl)pentan-3-ol belongs to the class of organic compounds known as phenylbutylamines. Phenylbutylamines are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-amine. Based on a literature review very few articles have been published on 1-(4-chlorophenyl)-4,4-dimethyl-3-(1H-1,2,4-triazol-1-ylmethyl)pentan-3-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tebuconazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tebuconazole 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

HMDB0258762
     RDKit          3D
Tebuconazole
 43 44  0  0  0  0  0  0  0  0999 V2000
   -1.7718   -0.7144    1.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152   -1.3006    0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9366   -2.6734    0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0385   -1.6618   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0196   -0.4627   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9694   -1.2761   -1.9616 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828    0.0189   -0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4556   -0.9758   -0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7402   -0.1947   -0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5104    0.1651   -1.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6804    0.8863   -1.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0427    1.2253    0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5109    2.1294    0.4371 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2695    0.8639    1.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0965    0.1405    1.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7958    0.7511   -1.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0659    1.7522   -0.2415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1309    1.9052    0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9619    2.9931    1.3313 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7813    3.5278    1.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2455    2.7670    0.0885 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8193   -0.5340    1.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4105   -1.4861    2.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2166    0.2356    1.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7041   -3.5065    0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4018   -2.7894    1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3357   -2.9196   -0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3349   -2.5353    0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0243   -2.0590   -1.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7639   -0.8884   -0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7615   -1.1158   -2.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3478    0.7870    0.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6268    0.6286   -1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.5621   -1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4365   -1.6523    0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030   -0.1135   -2.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3114    1.1861   -1.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5614    1.1353    2.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5343   -0.1120    1.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7195    0.4635   -1.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1567    1.2284   -2.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0407    1.3280    0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2884    4.4151    1.4713 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
  5 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 15  9  1  0
 21 17  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
 10 36  1  0
 11 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 18 42  1  0
 20 43  1  0
M  END

  Mrv1652307282022142D          

 21 22  0  0  0  0            999 V2000
    0.9228    5.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5061    6.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6209    6.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6791    3.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416    2.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0916    2.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8541    2.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6166    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103    4.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0978    2.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1778    3.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8541    3.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6791    2.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2084    5.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041    5.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0916    1.5564    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9228    2.6217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571    3.4063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103    3.8913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186    5.5413    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
  9  8  1  0  0  0  0
 13  4  2  0  0  0  0
 13  5  1  0  0  0  0
 13  8  1  0  0  0  0
 14  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15  3  1  0  0  0  0
 16  9  1  0  0  0  0
 16 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 18 11  1  0  0  0  0
 18 12  2  0  0  0  0
 19 11  2  0  0  0  0
 20 10  1  0  0  0  0
 20 12  1  0  0  0  0
 20 19  1  0  0  0  0
 21 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258762

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(C)C(O)(CCC1=CC=C(Cl)C=C1)CN1C=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3

> <INCHI_KEY>
PXMNMQRDXWABCY-UHFFFAOYSA-N

> <FORMULA>
C16H22ClN3O

> <MOLECULAR_WEIGHT>
307.82

> <EXACT_MASS>
307.14514

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
33.125952709002874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-chlorophenyl)-4,4-dimethyl-3-[(1H-1,2,4-triazol-1-yl)methyl]pentan-3-ol

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
3.6920716933333333

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.862379478180149

> <JCHEM_PKA_STRONGEST_BASIC>
2.2659175095826005

> <JCHEM_POLAR_SURFACE_AREA>
50.94

> <JCHEM_REFRACTIVITY>
96.9033

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tebuconazole

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258762
     RDKit          3D
Tebuconazole
 43 44  0  0  0  0  0  0  0  0999 V2000
   -1.7718   -0.7144    1.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152   -1.3006    0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9366   -2.6734    0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0385   -1.6618   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0196   -0.4627   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9694   -1.2761   -1.9616 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828    0.0189   -0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4556   -0.9758   -0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7402   -0.1947   -0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5104    0.1651   -1.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6804    0.8863   -1.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0427    1.2253    0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5109    2.1294    0.4371 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2695    0.8639    1.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0965    0.1405    1.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7958    0.7511   -1.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0659    1.7522   -0.2415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1309    1.9052    0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9619    2.9931    1.3313 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7813    3.5278    1.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2455    2.7670    0.0885 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8193   -0.5340    1.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4105   -1.4861    2.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2166    0.2356    1.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7041   -3.5065    0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4018   -2.7894    1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3357   -2.9196   -0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3349   -2.5353    0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0243   -2.0590   -1.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7639   -0.8884   -0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7615   -1.1158   -2.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3478    0.7870    0.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6268    0.6286   -1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.5621   -1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4365   -1.6523    0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030   -0.1135   -2.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3114    1.1861   -1.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5614    1.1353    2.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5343   -0.1120    1.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7195    0.4635   -1.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1567    1.2284   -2.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0407    1.3280    0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2884    4.4151    1.4713 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
  5 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 15  9  1  0
 21 17  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
 10 36  1  0
 11 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 18 42  1  0
 20 43  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       1.723  10.137   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.945  11.677   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.159  12.241   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.001   6.906   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.691   5.573   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.771   5.573   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.461   4.239   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.691   8.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.151   8.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.953   8.804   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.183   4.894   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.199   6.358   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.461   6.906   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.001   4.239   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.389  10.907   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.381   9.574   0.000  0.00  0.00           C+0
HETATM   17 Cl   UNK     0      -5.771   2.905   0.000  0.00  0.00          Cl+0
HETATM   18  N   UNK     0       1.723   4.894   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0      -0.293   6.358   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       0.953   7.264   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0      -1.715  10.344   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   15                                                            
CONECT    3   15                                                            
CONECT    4    6   13                                                       
CONECT    5    7   13                                                       
CONECT    6    4   14                                                       
CONECT    7    5   14                                                       
CONECT    8    9   13                                                       
CONECT    9    8   16                                                       
CONECT   10   16   20                                                       
CONECT   11   18   19                                                       
CONECT   12   18   20                                                       
CONECT   13    4    5    8                                                  
CONECT   14    6    7   17                                                  
CONECT   15    1    2    3   16                                             
CONECT   16    9   10   15   21                                             
CONECT   17   14                                                            
CONECT   18   11   12                                                       
CONECT   19   11   20                                                       
CONECT   20   10   12   19                                                  
CONECT   21   16                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0258762
HETATM    1  C1  UNL     1      -1.772  -0.714   1.632  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.615  -1.301   0.268  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.937  -2.673   0.384  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.038  -1.662  -0.215  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.020  -0.463  -0.780  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.969  -1.276  -1.962  1.00  0.00           O  
HETATM    7  C6  UNL     1       0.383   0.019  -0.579  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.456  -0.976  -0.431  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.740  -0.195  -0.266  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.510   0.165  -1.330  1.00  0.00           C  
HETATM   11  C10 UNL     1       4.680   0.886  -1.111  1.00  0.00           C  
HETATM   12  C11 UNL     1       5.043   1.225   0.172  1.00  0.00           C  
HETATM   13 CL1  UNL     1       6.511   2.129   0.437  1.00  0.00          CL  
HETATM   14  C12 UNL     1       4.269   0.864   1.237  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.096   0.141   1.015  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.796   0.751  -1.223  1.00  0.00           C  
HETATM   17  N1  UNL     1      -2.066   1.752  -0.241  1.00  0.00           N  
HETATM   18  C15 UNL     1      -3.131   1.905   0.540  1.00  0.00           C  
HETATM   19  N2  UNL     1      -2.962   2.993   1.331  1.00  0.00           N  
HETATM   20  C16 UNL     1      -1.781   3.528   1.044  1.00  0.00           C  
HETATM   21  N3  UNL     1      -1.245   2.767   0.089  1.00  0.00           N  
HETATM   22  H1  UNL     1      -2.819  -0.534   1.949  1.00  0.00           H  
HETATM   23  H2  UNL     1      -1.410  -1.486   2.393  1.00  0.00           H  
HETATM   24  H3  UNL     1      -1.217   0.236   1.802  1.00  0.00           H  
HETATM   25  H4  UNL     1      -1.704  -3.507   0.417  1.00  0.00           H  
HETATM   26  H5  UNL     1      -0.402  -2.789   1.348  1.00  0.00           H  
HETATM   27  H6  UNL     1      -0.336  -2.920  -0.511  1.00  0.00           H  
HETATM   28  H7  UNL     1      -3.335  -2.535   0.440  1.00  0.00           H  
HETATM   29  H8  UNL     1      -3.024  -2.059  -1.236  1.00  0.00           H  
HETATM   30  H9  UNL     1      -3.764  -0.888  -0.021  1.00  0.00           H  
HETATM   31  H10 UNL     1      -1.762  -1.116  -2.529  1.00  0.00           H  
HETATM   32  H11 UNL     1       0.348   0.787   0.234  1.00  0.00           H  
HETATM   33  H12 UNL     1       0.627   0.629  -1.501  1.00  0.00           H  
HETATM   34  H13 UNL     1       1.600  -1.562  -1.371  1.00  0.00           H  
HETATM   35  H14 UNL     1       1.437  -1.652   0.413  1.00  0.00           H  
HETATM   36  H15 UNL     1       3.203  -0.114  -2.324  1.00  0.00           H  
HETATM   37  H16 UNL     1       5.311   1.186  -1.930  1.00  0.00           H  
HETATM   38  H17 UNL     1       4.561   1.135   2.253  1.00  0.00           H  
HETATM   39  H18 UNL     1       2.534  -0.112   1.897  1.00  0.00           H  
HETATM   40  H19 UNL     1      -2.720   0.464  -1.787  1.00  0.00           H  
HETATM   41  H20 UNL     1      -1.157   1.228  -2.036  1.00  0.00           H  
HETATM   42  H21 UNL     1      -4.041   1.328   0.618  1.00  0.00           H  
HETATM   43  H22 UNL     1      -1.288   4.415   1.471  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3    4    5
CONECT    3   25   26   27
CONECT    4   28   29   30
CONECT    5    6    7   16
CONECT    6   31
CONECT    7    8   32   33
CONECT    8    9   34   35
CONECT    9   10   10   15
CONECT   10   11   36
CONECT   11   12   12   37
CONECT   12   13   14
CONECT   14   15   15   38
CONECT   15   39
CONECT   16   17   40   41
CONECT   17   18   21
CONECT   18   19   19   42
CONECT   19   20
CONECT   20   21   21   43
END

HMDB0258762
     RDKit          3D
Tebuconazole
 43 44  0  0  0  0  0  0  0  0999 V2000
   -1.7718   -0.7144    1.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152   -1.3006    0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9366   -2.6734    0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0385   -1.6618   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0196   -0.4627   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9694   -1.2761   -1.9616 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828    0.0189   -0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4556   -0.9758   -0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7402   -0.1947   -0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5104    0.1651   -1.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6804    0.8863   -1.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0427    1.2253    0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5109    2.1294    0.4371 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2695    0.8639    1.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0965    0.1405    1.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7958    0.7511   -1.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0659    1.7522   -0.2415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1309    1.9052    0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9619    2.9931    1.3313 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7813    3.5278    1.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2455    2.7670    0.0885 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8193   -0.5340    1.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4105   -1.4861    2.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2166    0.2356    1.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7041   -3.5065    0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4018   -2.7894    1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3357   -2.9196   -0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3349   -2.5353    0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0243   -2.0590   -1.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7639   -0.8884   -0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7615   -1.1158   -2.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3478    0.7870    0.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6268    0.6286   -1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.5621   -1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4365   -1.6523    0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030   -0.1135   -2.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3114    1.1861   -1.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5614    1.1353    2.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5343   -0.1120    1.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7195    0.4635   -1.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1567    1.2284   -2.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0407    1.3280    0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2884    4.4151    1.4713 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
  5 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 15  9  1  0
 21 17  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
 10 36  1  0
 11 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 18 42  1  0
 20 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Folicur	ChEMBL, MeSH
Tebuconazole	MeSH
alpha-(2-(4-Chlorophenyl)ethyl)-alpha-(1,1-dimethylethyl)- 1H-1,2,4-triazole-1-ethanol	MeSH
(RS)-1-(4-Chlorophenyl)-4,4-dimethyl-3-(1H-1,2,4-triazol-1- ylmethyl)pentan-3-ol	MeSH

Chemical Formula

C₁₆H₂₂ClN₃O

Average Molecular Weight

307.82

Monoisotopic Molecular Weight

307.14514

IUPAC Name

1-(4-chlorophenyl)-4,4-dimethyl-3-[(1H-1,2,4-triazol-1-yl)methyl]pentan-3-ol

Traditional Name

tebuconazole

CAS Registry Number

Not Available

SMILES

CC(C)(C)C(O)(CCC1=CC=C(Cl)C=C1)CN1C=NC=N1

InChI Identifier

InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3

InChI Key

PXMNMQRDXWABCY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylbutylamines. Phenylbutylamines are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-amine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylbutylamines

Direct Parent

Phenylbutylamines

Alternative Parents

Substituents

Phenylbutylamine
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Azole
Heteroaromatic compound
1,2,4-triazole
Tertiary alcohol
Azacycle
Organoheterocyclic compound
Organonitrogen compound
Organochloride
Organohalogen compound
Alcohol
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

tertiary alcohol (CHEBI:83779 )
monochlorobenzenes (CHEBI:83779 )
triazoles (CHEBI:83779 )
Conazole fungicides (C18489 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

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	3.6	ALOGPS
logP	3.69	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	13.86	ChemAxon
pKa (Strongest Basic)	2.27	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	50.94 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	96.9 m³·mol⁻¹	ChemAxon
Polarizability	33.13 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]+	168.841	30932474
DeepCCS	[M-H]-	166.483	30932474
DeepCCS	[M-2H]-	199.369	30932474
DeepCCS	[M+Na]+	174.934	30932474
AllCCS	[M+H]+	171.5	32859911
AllCCS	[M+H-H2O]+	168.1	32859911
AllCCS	[M+NH4]+	174.6	32859911
AllCCS	[M+Na]+	175.5	32859911
AllCCS	[M-H]-	176.8	32859911
AllCCS	[M+Na-2H]-	177.0	32859911
AllCCS	[M+HCOO]-	177.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tebuconazole	CC(C)(C)C(O)(CCC1=CC=C(Cl)C=C1)CN1C=NC=N1	3139.2	Standard polar	33892256
Tebuconazole	CC(C)(C)C(O)(CCC1=CC=C(Cl)C=C1)CN1C=NC=N1	2369.5	Standard non polar	33892256
Tebuconazole	CC(C)(C)C(O)(CCC1=CC=C(Cl)C=C1)CN1C=NC=N1	2404.6	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 - Tebuconazole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2020-08-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tebuconazole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tebuconazole GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tebuconazole GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tebuconazole LC-ESI-ITFT 21V, positive-QTOF	splash10-0fr6-0940000000-766e01c29780dcc7942f	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tebuconazole LC-ESI-ITFT 9V, positive-QTOF	splash10-0a4i-0009000000-67296a2d3afb81d2cdef	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tebuconazole LC-ESI-ITFT 18V, positive-QTOF	splash10-0a4i-4009000000-25de7fead7800ce5533e	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tebuconazole LC-ESI-ITFT 27V, positive-QTOF	splash10-00di-9100000000-4c61e3c027896e86a9b1	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tebuconazole LC-ESI-ITFT 36V, positive-QTOF	splash10-00di-9300000000-4a8ae0f083db6a86ca0c	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tebuconazole LC-ESI-ITFT 46V, positive-QTOF	splash10-00di-9300000000-3ef7216054bedbacaa43	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tebuconazole LC-ESI-ITFT 55V, positive-QTOF	splash10-00di-9300000000-733684c6770e96012a15	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tebuconazole LC-ESI-ITFT 33V, positive-QTOF	splash10-00di-9300000000-c58470441aa6af05f6ae	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tebuconazole LC-ESI-ITFT 49V, positive-QTOF	splash10-00di-9500000000-a78998a8506b3f4f33e0	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tebuconazole LC-ESI-ITFT 21V, positive-QTOF	splash10-0fr6-0950000000-e8705a8a382739258d52	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tebuconazole LC-ESI-QFT 21V, positive-QTOF	splash10-05fr-9105000000-f6e98d45d61807e3db3d	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tebuconazole LC-ESI-QFT 21V, positive-QTOF	splash10-00di-9001000000-0cbbbcd0f6bc9b01e999	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tebuconazole LC-ESI-ITFT 35V, positive-QTOF	splash10-014i-0900000000-f5fe69d6010e08251f9d	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tebuconazole LC-ESI-ITFT 35V, positive-QTOF	splash10-0006-0960000000-2085db56c9513471cdb3	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tebuconazole LC-ESI-ITFT 35V, positive-QTOF	splash10-0f6x-0960000000-8cc4a08eb81977c9ed0a	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tebuconazole LC-ESI-ITFT 65V, positive-QTOF	splash10-0f6x-0940000000-aa112aa75f193fcd54de	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tebuconazole Q Exactive HF , positive-QTOF	splash10-05fr-9005000000-26582f4316d0221439fa	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tebuconazole LC-ESI-QTOF 10V, positive-QTOF	splash10-0a4i-0009000000-58f292fee9a6058f58e0	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tebuconazole LC-ESI-QTOF 20V, positive-QTOF	splash10-0a4i-0009000000-1abc9ce3031f65f13f5f	2020-08-04	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tebuconazole 10V, Positive-QTOF	splash10-052f-0095000000-576da6fd934794274e86	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tebuconazole 20V, Positive-QTOF	splash10-0002-0090000000-e3b1197dae4fe54e8002	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tebuconazole 40V, Positive-QTOF	splash10-00di-9320000000-33f893dbbd15e2544498	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tebuconazole 10V, Negative-QTOF	splash10-014i-9012000000-be760f28f74c995da4cf	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tebuconazole 20V, Negative-QTOF	splash10-014i-9031000000-b0c065c4c1a469946e6c	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tebuconazole 40V, Negative-QTOF	splash10-00kf-9000000000-e65a9623f19c8afadc40	2016-08-04	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

77680

KEGG Compound ID

C18489

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

83779

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1669401

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 Tebuconazole (HMDB0258762)

MOL for HMDB0258762 (Tebuconazole)

3D MOL for HMDB0258762 (Tebuconazole)

3D SDF for HMDB0258762 (Tebuconazole)

3D-SDF for HMDB0258762 (Tebuconazole)

PDB for HMDB0258762 (Tebuconazole)

3D PDB for HMDB0258762 (Tebuconazole)

SMILES for HMDB0258762 (Tebuconazole)

INCHI for HMDB0258762 (Tebuconazole)

Structure for HMDB0258762 (Tebuconazole)

3D Structure for HMDB0258762 (Tebuconazole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra