Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:40:13 UTC

Update Date

2021-09-26 23:16:05 UTC

HMDB ID

HMDB0258876

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Tetraconazole

Description

Tetraconazole belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it. Based on a literature review a significant number of articles have been published on Tetraconazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tetraconazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tetraconazole 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

HMDB0258876
     RDKit          3D
Tetraconazole
 34 35  0  0  0  0  0  0  0  0999 V2000
    3.5591    0.6644   -1.1279 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895   -0.1720   -2.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1054   -0.6019   -2.8365 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2312   -1.3199   -1.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0782   -2.0715   -0.7434 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9310   -2.1816   -2.6228 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0347   -0.9990   -0.8710 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3343   -0.0806    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3216    0.4218    1.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1306   -0.7655    1.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970   -1.9091    1.1220 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8327   -2.1810    0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8552   -3.3789    0.0859 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5959   -3.8568    0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1560   -2.9499    0.7077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6690    1.3366    0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6432    1.0130   -0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6482    1.9231   -0.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6180    3.1794   -0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8051    4.4093   -0.6150 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6099    3.5399    0.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6508    2.6484    1.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6442    3.1375    2.2067 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3394    0.4513   -2.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2828   -0.3176    0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075    0.9253   -0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9728    0.9950    1.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8871   -0.5172    2.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7888   -1.1271    2.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7741   -1.6114    0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2682   -4.8087   -0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7528    0.0491   -0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4359    1.6093   -1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6026    4.5461    1.0947 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
  4  5  1  0
  4  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  9 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 15 11  1  0
 22 16  1  0
  2 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 12 30  1  0
 14 31  1  0
 17 32  1  0
 18 33  1  0
 21 34  1  0
M  END


  Mrv0541 04251301062D          

 23 24  0  0  0  0            999 V2000
   -1.3222    0.7634    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    3.2384    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -1.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5926   -0.9971    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7676   -2.4261    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946   -2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946   -2.9491    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091   -1.7116    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -1.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693   -1.7840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492   -2.5687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 19 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258876

> <DATABASE_NAME>
hmdb

> <SMILES>
FC(F)C(F)(F)OCC(CN1C=NC=N1)C1=C(Cl)C=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2

> <INCHI_KEY>
LQDARGUHUSPFNL-UHFFFAOYSA-N

> <FORMULA>
C13H11Cl2F4N3O

> <MOLECULAR_WEIGHT>
372.146

> <EXACT_MASS>
371.021530223

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.739730453006178

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[2-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl]-1H-1,2,4-triazole

> <ALOGPS_LOGP>
4.01

> <JCHEM_LOGP>
3.8632617889999996

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.88284833854008

> <JCHEM_PKA_STRONGEST_BASIC>
2.2836074390052428

> <JCHEM_POLAR_SURFACE_AREA>
39.94

> <JCHEM_REFRACTIVITY>
89.29090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetraconazole

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0258876
     RDKit          3D
Tetraconazole
 34 35  0  0  0  0  0  0  0  0999 V2000
    3.5591    0.6644   -1.1279 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895   -0.1720   -2.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1054   -0.6019   -2.8365 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2312   -1.3199   -1.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0782   -2.0715   -0.7434 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9310   -2.1816   -2.6228 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0347   -0.9990   -0.8710 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3343   -0.0806    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3216    0.4218    1.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1306   -0.7655    1.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970   -1.9091    1.1220 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8327   -2.1810    0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8552   -3.3789    0.0859 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5959   -3.8568    0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1560   -2.9499    0.7077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6690    1.3366    0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6432    1.0130   -0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6482    1.9231   -0.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6180    3.1794   -0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8051    4.4093   -0.6150 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6099    3.5399    0.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6508    2.6484    1.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6442    3.1375    2.2067 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3394    0.4513   -2.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2828   -0.3176    0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075    0.9253   -0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9728    0.9950    1.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8871   -0.5172    2.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7888   -1.1271    2.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7741   -1.6114    0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2682   -4.8087   -0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7528    0.0491   -0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4359    1.6093   -1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6026    4.5461    1.0947 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
  4  5  1  0
  4  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  9 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 15 11  1  0
 22 16  1  0
  2 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 12 30  1  0
 14 31  1  0
 17 32  1  0
 18 33  1  0
 21 34  1  0
M  END

HEADER    PROTEIN                                 25-APR-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-13         0                                  
HETATM    1 Cl   UNK     0      -2.468   1.425   0.000  0.00  0.00          Cl+0
HETATM    2  C   UNK     0      -3.802   2.195   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.136   1.425   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.469   2.195   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.469   3.735   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.136   4.505   0.000  0.00  0.00           C+0
HETATM    7 Cl   UNK     0      -5.136   6.045   0.000  0.00  0.00          Cl+0
HETATM    8  C   UNK     0      -3.802   3.735   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.136  -0.115   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.469  -0.885   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -6.469  -2.425   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -7.803  -3.195   0.000  0.00  0.00           C+0
HETATM   13  F   UNK     0      -8.573  -1.861   0.000  0.00  0.00           F+0
HETATM   14  F   UNK     0      -7.033  -4.529   0.000  0.00  0.00           F+0
HETATM   15  C   UNK     0      -9.137  -3.965   0.000  0.00  0.00           C+0
HETATM   16  F   UNK     0      -9.137  -5.505   0.000  0.00  0.00           F+0
HETATM   17  F   UNK     0     -10.470  -3.195   0.000  0.00  0.00           F+0
HETATM   18  C   UNK     0      -3.802  -0.885   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -3.802  -2.425   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0      -2.556  -3.330   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -3.032  -4.795   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      -4.572  -4.795   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -5.048  -3.330   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    2                                                       
CONECT    9    3   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18    9   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   19                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0258876
HETATM    1  F1  UNL     1       3.559   0.664  -1.128  1.00  0.00           F  
HETATM    2  C1  UNL     1       2.989  -0.172  -2.103  1.00  0.00           C  
HETATM    3  F2  UNL     1       4.105  -0.602  -2.837  1.00  0.00           F  
HETATM    4  C2  UNL     1       2.231  -1.320  -1.535  1.00  0.00           C  
HETATM    5  F3  UNL     1       3.078  -2.071  -0.743  1.00  0.00           F  
HETATM    6  F4  UNL     1       1.931  -2.182  -2.623  1.00  0.00           F  
HETATM    7  O1  UNL     1       1.035  -0.999  -0.871  1.00  0.00           O  
HETATM    8  C3  UNL     1       1.334  -0.081   0.053  1.00  0.00           C  
HETATM    9  C4  UNL     1       0.322   0.422   1.048  1.00  0.00           C  
HETATM   10  C5  UNL     1      -0.131  -0.766   1.847  1.00  0.00           C  
HETATM   11  N1  UNL     1      -0.597  -1.909   1.122  1.00  0.00           N  
HETATM   12  C6  UNL     1      -1.833  -2.181   0.739  1.00  0.00           C  
HETATM   13  N2  UNL     1      -1.855  -3.379   0.086  1.00  0.00           N  
HETATM   14  C7  UNL     1      -0.596  -3.857   0.072  1.00  0.00           C  
HETATM   15  N3  UNL     1       0.156  -2.950   0.708  1.00  0.00           N  
HETATM   16  C8  UNL     1      -0.669   1.337   0.544  1.00  0.00           C  
HETATM   17  C9  UNL     1      -1.643   1.013  -0.340  1.00  0.00           C  
HETATM   18  C10 UNL     1      -2.648   1.923  -0.734  1.00  0.00           C  
HETATM   19  C11 UNL     1      -2.618   3.179  -0.198  1.00  0.00           C  
HETATM   20 CL1  UNL     1      -3.805   4.409  -0.615  1.00  0.00          CL  
HETATM   21  C12 UNL     1      -1.610   3.540   0.727  1.00  0.00           C  
HETATM   22  C13 UNL     1      -0.651   2.648   1.098  1.00  0.00           C  
HETATM   23 CL2  UNL     1       0.644   3.138   2.207  1.00  0.00          CL  
HETATM   24  H1  UNL     1       2.339   0.451  -2.750  1.00  0.00           H  
HETATM   25  H2  UNL     1       2.283  -0.318   0.567  1.00  0.00           H  
HETATM   26  H3  UNL     1       1.608   0.925  -0.541  1.00  0.00           H  
HETATM   27  H4  UNL     1       0.973   0.995   1.830  1.00  0.00           H  
HETATM   28  H5  UNL     1      -0.887  -0.517   2.643  1.00  0.00           H  
HETATM   29  H6  UNL     1       0.789  -1.127   2.401  1.00  0.00           H  
HETATM   30  H7  UNL     1      -2.774  -1.611   0.858  1.00  0.00           H  
HETATM   31  H8  UNL     1      -0.268  -4.809  -0.372  1.00  0.00           H  
HETATM   32  H9  UNL     1      -1.753   0.049  -0.815  1.00  0.00           H  
HETATM   33  H10 UNL     1      -3.436   1.609  -1.438  1.00  0.00           H  
HETATM   34  H11 UNL     1      -1.603   4.546   1.095  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    4   24
CONECT    4    5    6    7
CONECT    7    8
CONECT    8    9   25   26
CONECT    9   10   16   27
CONECT   10   11   28   29
CONECT   11   12   15
CONECT   12   13   13   30
CONECT   13   14
CONECT   14   15   15   31
CONECT   16   17   17   22
CONECT   17   18   32
CONECT   18   19   19   33
CONECT   19   20   21
CONECT   21   22   22   34
CONECT   22   23
END

HMDB0258876
     RDKit          3D
Tetraconazole
 34 35  0  0  0  0  0  0  0  0999 V2000
    3.5591    0.6644   -1.1279 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895   -0.1720   -2.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1054   -0.6019   -2.8365 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2312   -1.3199   -1.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0782   -2.0715   -0.7434 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9310   -2.1816   -2.6228 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0347   -0.9990   -0.8710 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3343   -0.0806    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3216    0.4218    1.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1306   -0.7655    1.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970   -1.9091    1.1220 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8327   -2.1810    0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8552   -3.3789    0.0859 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5959   -3.8568    0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1560   -2.9499    0.7077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6690    1.3366    0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6432    1.0130   -0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6482    1.9231   -0.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6180    3.1794   -0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8051    4.4093   -0.6150 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6099    3.5399    0.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6508    2.6484    1.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6442    3.1375    2.2067 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3394    0.4513   -2.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2828   -0.3176    0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075    0.9253   -0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9728    0.9950    1.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8871   -0.5172    2.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7888   -1.1271    2.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7741   -1.6114    0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2682   -4.8087   -0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7528    0.0491   -0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4359    1.6093   -1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6026    4.5461    1.0947 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
  4  5  1  0
  4  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  9 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 15 11  1  0
 22 16  1  0
  2 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 12 30  1  0
 14 31  1  0
 17 32  1  0
 18 33  1  0
 21 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(2,4-Dichlorophenyl)-3-(1H-1,2,4-triazol-1-yl)propyl-1,1,2,2-tetrafluoroethylether	MeSH
Eminent	MeSH

Chemical Formula

C₁₃H₁₁Cl₂F₄N₃O

Average Molecular Weight

372.146

Monoisotopic Molecular Weight

371.021530223

IUPAC Name

1-[2-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl]-1H-1,2,4-triazole

Traditional Name

tetraconazole

CAS Registry Number

Not Available

SMILES

FC(F)C(F)(F)OCC(CN1C=NC=N1)C1=C(Cl)C=C(Cl)C=C1

InChI Identifier

InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2

InChI Key

LQDARGUHUSPFNL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Halobenzenes

Direct Parent

Dichlorobenzenes

Alternative Parents

Substituents

1,3-dichlorobenzene
Aryl chloride
Aryl halide
Azole
Heteroaromatic compound
1,2,4-triazole
Dialkyl ether
Ether
Azacycle
Organoheterocyclic compound
Organofluoride
Organochloride
Organohalogen compound
Alkyl halide
Hydrocarbon derivative
Alkyl fluoride
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

organofluorine compound (CHEBI:83999 )
ether (CHEBI:83999 )
dichlorobenzene (CHEBI:83999 )
triazoles (CHEBI:83999 )
Conazole fungicides (C18490 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Membrane (HMDB: HMDB0258876)

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	4.01	ALOGPS
logP	3.86	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	18.88	ChemAxon
pKa (Strongest Basic)	2.28	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	39.94 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	89.29 m³·mol⁻¹	ChemAxon
Polarizability	29.74 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	173.431	30932474
DeepCCS	[M-H]-	171.073	30932474
DeepCCS	[M-2H]-	204.808	30932474
DeepCCS	[M+Na]+	180.036	30932474
AllCCS	[M+H]+	174.6	32859911
AllCCS	[M+H-H2O]+	171.6	32859911
AllCCS	[M+NH4]+	177.3	32859911
AllCCS	[M+Na]+	178.1	32859911
AllCCS	[M-H]-	169.5	32859911
AllCCS	[M+Na-2H]-	169.0	32859911
AllCCS	[M+HCOO]-	168.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tetraconazole	FC(F)C(F)(F)OCC(CN1C=NC=N1)C1=C(Cl)C=C(Cl)C=C1	2509.6	Standard polar	33892256
Tetraconazole	FC(F)C(F)(F)OCC(CN1C=NC=N1)C1=C(Cl)C=C(Cl)C=C1	1827.9	Standard non polar	33892256
Tetraconazole	FC(F)C(F)(F)OCC(CN1C=NC=N1)C1=C(Cl)C=C(Cl)C=C1	1971.7	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 - Tetraconazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-9271000000-566be7efa89a676460d4	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetraconazole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tetraconazole 30V, Positive-QTOF	splash10-05fr-7905000000-f1021505d18f62b3b603	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tetraconazole 15V, Positive-QTOF	splash10-00di-0009000000-e4a2c030c9ba6578c0f9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tetraconazole 75V, Positive-QTOF	splash10-0a4i-2900000000-535ae7a55f63b219e4b1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tetraconazole 60V, Positive-QTOF	splash10-0a4i-2900000000-794256e770ca70b1cc4e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tetraconazole 45V, Positive-QTOF	splash10-0ab9-4900000000-2b3b85e99416482c84c5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tetraconazole 75V, Positive-QTOF	splash10-0ab9-3900000000-5cc7c03f499637f0aae9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tetraconazole 90V, Positive-QTOF	splash10-0ab9-3900000000-1ee31430dbb464fdd0d7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tetraconazole 45V, Positive-QTOF	splash10-0ab9-4900000000-68bc5f9fae4481d583e7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tetraconazole 60V, Positive-QTOF	splash10-0a4i-3900000000-862c12290a25da888c3a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tetraconazole 30V, Positive-QTOF	splash10-05fr-8902000000-ff9e1c6c309d9e9ea5c7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tetraconazole 15V, Positive-QTOF	splash10-00di-0009000000-e8ffd1ca6e5d67d028dd	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetraconazole 10V, Positive-QTOF	splash10-0uk9-0449000000-bbaa997d8b7e9a82fd0a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetraconazole 20V, Positive-QTOF	splash10-0ue9-0119000000-6aa4ed3fcc0b5a31b58b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetraconazole 40V, Positive-QTOF	splash10-0udi-3940000000-7dee3fb112393bda9ab2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetraconazole 10V, Negative-QTOF	splash10-00xr-7093000000-361628e4c5d747e28408	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetraconazole 20V, Negative-QTOF	splash10-0uxr-7019000000-ab6209627a8efe0b2981	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetraconazole 40V, Negative-QTOF	splash10-014l-9100000000-97e3250446330e087178	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

72518

KEGG Compound ID

C18490

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

83999

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1666721

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 Tetraconazole (HMDB0258876)

MOL for HMDB0258876 (Tetraconazole)

3D MOL for HMDB0258876 (Tetraconazole)

3D SDF for HMDB0258876 (Tetraconazole)

3D-SDF for HMDB0258876 (Tetraconazole)

PDB for HMDB0258876 (Tetraconazole)

3D PDB for HMDB0258876 (Tetraconazole)

SMILES for HMDB0258876 (Tetraconazole)

INCHI for HMDB0258876 (Tetraconazole)

Structure for HMDB0258876 (Tetraconazole)

3D Structure for HMDB0258876 (Tetraconazole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra