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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:32:40 UTC

Update Date

2021-09-26 23:11:43 UTC

HMDB ID

HMDB0256219

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Penconazole

Description

1-[2-(2,4-dichlorophenyl)pentyl]1,2,4-triazole 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 very few articles have been published on 1-[2-(2,4-dichlorophenyl)pentyl]1,2,4-triazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). Penconazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Penconazole 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

HMDB0256219
     RDKit          3D
Penconazole
 33 34  0  0  0  0  0  0  0  0999 V2000
    0.2449    2.1533   -2.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2873    0.6620   -2.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5466   -0.0349   -1.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1392    0.3122   -0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2793   -0.1695   -0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9817   -0.0149    0.8536 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679    1.0453    1.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405    0.7851    2.4062 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7607   -0.4060    2.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9842   -0.8941    1.8654 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0878   -0.4040    0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7925   -1.4816    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6266   -2.1248    0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7500   -1.6962    2.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8307   -2.5806    3.2941 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0338   -0.6009    2.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1898    0.0603    1.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3671    1.4668    2.3550 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7983    2.5400   -3.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5586    2.5894   -1.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9262    2.5305   -3.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2039    0.3853   -3.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3116    0.3184   -3.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2692   -1.1337   -1.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5927    0.0825   -2.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269    1.3839   -0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    0.4327   -1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3451   -1.2118   -0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672    1.9224    0.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0201   -0.8215    3.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7298   -1.8408   -0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2101   -2.9949    0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1303   -0.2599    3.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 10  6  1  0
 17 11  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  7 29  1  0
  9 30  1  0
 12 31  1  0
 13 32  1  0
 16 33  1  0
M  END

  Mrv1572004191602132D          

 18 19  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -3.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2398   -2.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -3.3320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049   -2.5474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
 10  3  1  0  0  0  0
 10  7  1  0  0  0  0
 11  4  1  0  0  0  0
 11  6  2  0  0  0  0
 12  5  1  0  0  0  0
 12 10  1  0  0  0  0
 13  6  1  0  0  0  0
 13 12  2  0  0  0  0
 14 11  1  0  0  0  0
 15 13  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  7  1  0  0  0  0
 18  9  1  0  0  0  0
 18 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256219

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(CN1C=NC=N1)C1=C(Cl)C=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3

> <INCHI_KEY>
WKBPZYKAUNRMKP-UHFFFAOYSA-N

> <FORMULA>
C13H15Cl2N3

> <MOLECULAR_WEIGHT>
284.18

> <EXACT_MASS>
283.0643029

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
28.401938878130423

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[2-(2,4-dichlorophenyl)pentyl]-1H-1,2,4-triazole

> <ALOGPS_LOGP>
4.41

> <JCHEM_LOGP>
4.189920063333333

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.2847299546805733

> <JCHEM_POLAR_SURFACE_AREA>
30.71

> <JCHEM_REFRACTIVITY>
86.78630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
penconazole

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0256219
     RDKit          3D
Penconazole
 33 34  0  0  0  0  0  0  0  0999 V2000
    0.2449    2.1533   -2.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2873    0.6620   -2.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5466   -0.0349   -1.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1392    0.3122   -0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2793   -0.1695   -0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9817   -0.0149    0.8536 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679    1.0453    1.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405    0.7851    2.4062 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7607   -0.4060    2.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9842   -0.8941    1.8654 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0878   -0.4040    0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7925   -1.4816    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6266   -2.1248    0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7500   -1.6962    2.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8307   -2.5806    3.2941 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0338   -0.6009    2.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1898    0.0603    1.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3671    1.4668    2.3550 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7983    2.5400   -3.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5586    2.5894   -1.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9262    2.5305   -3.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2039    0.3853   -3.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3116    0.3184   -3.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2692   -1.1337   -1.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5927    0.0825   -2.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269    1.3839   -0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    0.4327   -1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3451   -1.2118   -0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672    1.9224    0.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0201   -0.8215    3.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7298   -1.8408   -0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2101   -2.9949    0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1303   -0.2599    3.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 10  6  1  0
 17 11  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  7 29  1  0
  9 30  1  0
 12 31  1  0
 13 32  1  0
 16 33  1  0
M  END

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.898  -6.220   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.914  -4.755   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   14 Cl   UNK     0       5.335   4.620   0.000  0.00  0.00          Cl+0
HETATM   15 Cl   UNK     0       8.002   0.000   0.000  0.00  0.00          Cl+0
HETATM   16  N   UNK     0       7.438  -6.220   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       5.423  -4.755   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       6.668  -3.850   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2   10                                                       
CONECT    4    5   11                                                       
CONECT    5    4   12                                                       
CONECT    6   11   13                                                       
CONECT    7   10   18                                                       
CONECT    8   16   17                                                       
CONECT    9   16   18                                                       
CONECT   10    3    7   12                                                  
CONECT   11    4    6   14                                                  
CONECT   12    5   10   13                                                  
CONECT   13    6   12   15                                                  
CONECT   14   11                                                            
CONECT   15   13                                                            
CONECT   16    8    9                                                       
CONECT   17    8   18                                                       
CONECT   18    7    9   17                                                  
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0256219
HETATM    1  C1  UNL     1       0.245   2.153  -2.870  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.287   0.662  -2.928  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.547  -0.035  -1.892  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.139   0.312  -0.452  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.279  -0.170  -0.360  1.00  0.00           C  
HETATM    6  N1  UNL     1       1.982  -0.015   0.854  1.00  0.00           N  
HETATM    7  C6  UNL     1       2.768   1.045   1.182  1.00  0.00           C  
HETATM    8  N2  UNL     1       3.241   0.785   2.406  1.00  0.00           N  
HETATM    9  C7  UNL     1       2.761  -0.406   2.827  1.00  0.00           C  
HETATM   10  N3  UNL     1       1.984  -0.894   1.865  1.00  0.00           N  
HETATM   11  C8  UNL     1      -1.088  -0.404   0.432  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.792  -1.482   0.007  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.627  -2.125   0.915  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.750  -1.696   2.218  1.00  0.00           C  
HETATM   15 CL1  UNL     1      -3.831  -2.581   3.294  1.00  0.00          CL  
HETATM   16  C12 UNL     1      -2.034  -0.601   2.645  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.190   0.060   1.747  1.00  0.00           C  
HETATM   18 CL2  UNL     1      -0.367   1.467   2.355  1.00  0.00          CL  
HETATM   19  H1  UNL     1      -0.798   2.540  -3.061  1.00  0.00           H  
HETATM   20  H2  UNL     1       0.559   2.589  -1.911  1.00  0.00           H  
HETATM   21  H3  UNL     1       0.926   2.531  -3.669  1.00  0.00           H  
HETATM   22  H4  UNL     1      -0.204   0.385  -3.918  1.00  0.00           H  
HETATM   23  H5  UNL     1       1.312   0.318  -3.034  1.00  0.00           H  
HETATM   24  H6  UNL     1      -0.269  -1.134  -1.997  1.00  0.00           H  
HETATM   25  H7  UNL     1      -1.593   0.083  -2.103  1.00  0.00           H  
HETATM   26  H8  UNL     1      -0.227   1.384  -0.315  1.00  0.00           H  
HETATM   27  H9  UNL     1       1.850   0.433  -1.135  1.00  0.00           H  
HETATM   28  H10 UNL     1       1.345  -1.212  -0.759  1.00  0.00           H  
HETATM   29  H11 UNL     1       2.967   1.922   0.567  1.00  0.00           H  
HETATM   30  H12 UNL     1       3.020  -0.821   3.808  1.00  0.00           H  
HETATM   31  H13 UNL     1      -1.730  -1.841  -0.989  1.00  0.00           H  
HETATM   32  H14 UNL     1      -3.210  -2.995   0.605  1.00  0.00           H  
HETATM   33  H15 UNL     1      -2.130  -0.260   3.666  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3   22   23
CONECT    3    4   24   25
CONECT    4    5   11   26
CONECT    5    6   27   28
CONECT    6    7   10
CONECT    7    8    8   29
CONECT    8    9
CONECT    9   10   10   30
CONECT   11   12   12   17
CONECT   12   13   31
CONECT   13   14   14   32
CONECT   14   15   16
CONECT   16   17   17   33
CONECT   17   18
END

HMDB0256219
     RDKit          3D
Penconazole
 33 34  0  0  0  0  0  0  0  0999 V2000
    0.2449    2.1533   -2.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2873    0.6620   -2.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5466   -0.0349   -1.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1392    0.3122   -0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2793   -0.1695   -0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9817   -0.0149    0.8536 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679    1.0453    1.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405    0.7851    2.4062 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7607   -0.4060    2.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9842   -0.8941    1.8654 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0878   -0.4040    0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7925   -1.4816    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6266   -2.1248    0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7500   -1.6962    2.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8307   -2.5806    3.2941 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0338   -0.6009    2.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1898    0.0603    1.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3671    1.4668    2.3550 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7983    2.5400   -3.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5586    2.5894   -1.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9262    2.5305   -3.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2039    0.3853   -3.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3116    0.3184   -3.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2692   -1.1337   -1.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5927    0.0825   -2.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269    1.3839   -0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    0.4327   -1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3451   -1.2118   -0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672    1.9224    0.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0201   -0.8215    3.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7298   -1.8408   -0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2101   -2.9949    0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1303   -0.2599    3.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 10  6  1  0
 17 11  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  7 29  1  0
  9 30  1  0
 12 31  1  0
 13 32  1  0
 16 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(2,4-dichloro-beta-Propylphenethyl)-1H-1,2,4-triazole	MeSH
Penconazole	MeSH

Chemical Formula

C₁₃H₁₅Cl₂N₃

Average Molecular Weight

284.18

Monoisotopic Molecular Weight

283.0643029

IUPAC Name

1-[2-(2,4-dichlorophenyl)pentyl]-1H-1,2,4-triazole

Traditional Name

penconazole

CAS Registry Number

Not Available

SMILES

CCCC(CN1C=NC=N1)C1=C(Cl)C=C(Cl)C=C1

InChI Identifier

InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3

InChI Key

WKBPZYKAUNRMKP-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 halide
Aryl chloride
Heteroaromatic compound
1,2,4-triazole
Azole
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Organochloride
Organohalogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

dichlorobenzene (CHEBI:83993 )
triazoles (CHEBI:83993 )
Conazole fungicides (C18801 )

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	4.41	ALOGPS
logP	4.19	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Basic)	2.28	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	30.71 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	86.79 m³·mol⁻¹	ChemAxon
Polarizability	28.4 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]+	163.472	30932474
DeepCCS	[M-H]-	161.114	30932474
DeepCCS	[M-2H]-	194.0	30932474
DeepCCS	[M+Na]+	169.565	30932474
AllCCS	[M+H]+	161.7	32859911
AllCCS	[M+H-H2O]+	158.0	32859911
AllCCS	[M+NH4]+	165.1	32859911
AllCCS	[M+Na]+	166.1	32859911
AllCCS	[M-H]-	164.1	32859911
AllCCS	[M+Na-2H]-	164.2	32859911
AllCCS	[M+HCOO]-	164.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Penconazole	CCCC(CN1C=NC=N1)C1=C(Cl)C=C(Cl)C=C1	2989.1	Standard polar	33892256
Penconazole	CCCC(CN1C=NC=N1)C1=C(Cl)C=C(Cl)C=C1	2134.1	Standard non polar	33892256
Penconazole	CCCC(CN1C=NC=N1)C1=C(Cl)C=C(Cl)C=C1	2017.5	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 - Penconazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-005c-9140000000-82a796cdd68a8c1164d4	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Penconazole 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 - Penconazole 15V, Positive-QTOF	splash10-0089-7190000000-5b2bc90d617f72bf3568	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Penconazole 90V, Positive-QTOF	splash10-0a4i-2900000000-57512d597f7af0a15db1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Penconazole 75V, Positive-QTOF	splash10-0a4i-3900000000-ecf54777b4dd88d1d188	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Penconazole 60V, Positive-QTOF	splash10-08mi-9100000000-a3f6ca9faecb2304f7fb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Penconazole 75V, Positive-QTOF	splash10-0ab9-7900000000-c55aaba9c77384c06c59	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Penconazole 90V, Positive-QTOF	splash10-05fr-6900000000-71a489bcd9044b57fb72	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Penconazole 25V, Positive-QTOF	splash10-001i-0290000000-86122fddffe65152891c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Penconazole 30V, Positive-QTOF	splash10-00di-9300000000-4bae8fdc89155a0d3bac	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Penconazole 60V, Positive-QTOF	splash10-08mi-9100000000-6539835e2275d19464c1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Penconazole 45V, Positive-QTOF	splash10-08mi-9100000000-42fbb924145b35e136fb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Penconazole 45V, Positive-QTOF	splash10-05fr-9700000000-e71df980e465c1b1da67	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Penconazole 35V, Positive-QTOF	splash10-00di-0920000000-d47255efba65e9b1ad7a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Penconazole 15V, Positive-QTOF	splash10-001i-4090000000-96bf728413cb88684136	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Penconazole 55V, Positive-QTOF	splash10-00di-0920000000-7b7280d1950f37a27507	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Penconazole 15V, Positive-QTOF	splash10-0089-7190000000-3cce356b30f6e5c3fafb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Penconazole 30V, Positive-QTOF	splash10-00di-9300000000-2cf86aaa4e8fd654f414	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Penconazole 45V, Positive-QTOF	splash10-00di-0920000000-2016fff58660e3af5ac8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Penconazole 60V, Positive-QTOF	splash10-05fr-8900000000-4995d3874570aac13a79	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Penconazole 45V, Positive-QTOF	splash10-0ab9-5900000000-b16a79bb1d4ee40a0ec7	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Penconazole 10V, Positive-QTOF	splash10-001i-0090000000-be24772f17a1b377fb0c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Penconazole 20V, Positive-QTOF	splash10-00kf-0090000000-9758963488d7b7f665e6	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Penconazole 40V, Positive-QTOF	splash10-00xr-9320000000-c9ba9fac5fc5e91b701f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Penconazole 10V, Negative-QTOF	splash10-0159-9070000000-f1ee1d49a94020bb6f9a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Penconazole 20V, Negative-QTOF	splash10-014i-9060000000-d63aa2c51c8db0505cdc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Penconazole 40V, Negative-QTOF	splash10-00kf-9000000000-dc6707a47e45293190a2	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

82796

KEGG Compound ID

C18801

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

83993

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1696051

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 Penconazole (HMDB0256219)

MOL for HMDB0256219 (Penconazole)

3D MOL for HMDB0256219 (Penconazole)

3D SDF for HMDB0256219 (Penconazole)

3D-SDF for HMDB0256219 (Penconazole)

PDB for HMDB0256219 (Penconazole)

3D PDB for HMDB0256219 (Penconazole)

SMILES for HMDB0256219 (Penconazole)

INCHI for HMDB0256219 (Penconazole)

Structure for HMDB0256219 (Penconazole)

3D Structure for HMDB0256219 (Penconazole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra