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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 20:47:29 UTC

Update Date

2021-09-26 22:50:39 UTC

HMDB ID

HMDB0243541

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(R)-Myclobutanil

Description

(R)-Myclobutanil, also known as systhane, belongs to the class of organic compounds known as chlorobenzenes. Chlorobenzenes are compounds containing one or more chlorine atoms attached to a benzene moiety. Based on a literature review a significant number of articles have been published on (R)-Myclobutanil. This compound has been identified in human blood as reported by (PMID: 31557052 ). (r)-myclobutanil is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (R)-Myclobutanil 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

HMDB0243541
     RDKit          3D
(R)-Myclobutanil
 37 38  0  0  0  0  0  0  0  0999 V2000
    3.0578    2.1105   -0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4640    0.7309   -0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    0.0036    0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1374   -0.1892   -0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1769   -0.9355    0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8033   -2.2291    0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082   -3.2324    1.0938 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018   -0.1779    1.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8466    1.0941    1.4452 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143    2.2552    1.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1414    3.1981    1.0977 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3379    2.5935    1.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1253    1.2985    1.2919 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0682   -1.3099   -0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5167   -0.5853   -1.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6782   -0.9183   -2.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3781   -2.0325   -1.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8297   -2.4393   -2.5172 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9325   -2.7817   -0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7645   -2.4249    0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9962    2.3512   -0.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6687    2.8776   -0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2398    2.2461   -1.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4022    0.8091    0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7823    0.1534   -1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2682    0.5438    1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8514   -0.9973    0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634   -0.7202   -1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233    0.8017   -0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6565   -0.1088    2.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9528   -0.8244    2.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    2.4497    1.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3028    3.1058    0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9641    0.2914   -1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0098   -0.3335   -2.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4943   -3.6476   -0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4310   -3.0260    0.9709 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  3  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  5 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 13  9  1  0
 20 14  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  8 30  1  0
  8 31  1  0
 10 32  1  0
 12 33  1  0
 15 34  1  0
 16 35  1  0
 19 36  1  0
 20 37  1  0
M  END


  Mrv1652307282022142D          

 20 21  0  0  0  0            999 V2000
    2.1241    5.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991    5.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8866    4.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3509    6.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5884    5.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7634    7.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0009    6.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616    4.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3636    5.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0654    4.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6529    2.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7328    3.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7634    5.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5884    7.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3509    5.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0009    8.0714    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0780    6.0385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4779    2.7064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3979    3.4911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0654    3.9760    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
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
 13  4  2  0  0  0  0
 13  5  1  0  0  0  0
 14  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 15  9  1  0  0  0  0
 15 10  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17  9  3  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
M  END
> <DATABASE_ID>
HMDB0243541

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC(CN1C=NC=N1)(C#N)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3

> <INCHI_KEY>
HZJKXKUJVSEEFU-UHFFFAOYSA-N

> <FORMULA>
C15H17ClN4

> <MOLECULAR_WEIGHT>
288.775

> <EXACT_MASS>
288.114174271

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
30.17950850120382

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-chlorophenyl)-2-[(1H-1,2,4-triazol-1-yl)methyl]hexanenitrile

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
3.658086367666667

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.2739126615409786

> <JCHEM_POLAR_SURFACE_AREA>
54.5

> <JCHEM_REFRACTIVITY>
91.67710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
myclobutanil

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0243541
     RDKit          3D
(R)-Myclobutanil
 37 38  0  0  0  0  0  0  0  0999 V2000
    3.0578    2.1105   -0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4640    0.7309   -0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    0.0036    0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1374   -0.1892   -0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1769   -0.9355    0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8033   -2.2291    0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082   -3.2324    1.0938 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018   -0.1779    1.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8466    1.0941    1.4452 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143    2.2552    1.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1414    3.1981    1.0977 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3379    2.5935    1.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1253    1.2985    1.2919 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0682   -1.3099   -0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5167   -0.5853   -1.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6782   -0.9183   -2.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3781   -2.0325   -1.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8297   -2.4393   -2.5172 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9325   -2.7817   -0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7645   -2.4249    0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9962    2.3512   -0.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6687    2.8776   -0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2398    2.2461   -1.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4022    0.8091    0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7823    0.1534   -1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2682    0.5438    1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8514   -0.9973    0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634   -0.7202   -1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233    0.8017   -0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6565   -0.1088    2.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9528   -0.8244    2.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    2.4497    1.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3028    3.1058    0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9641    0.2914   -1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0098   -0.3335   -2.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4943   -3.6476   -0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4310   -3.0260    0.9709 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  3  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  5 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 13  9  1  0
 20 14  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  8 30  1  0
  8 31  1  0
 10 32  1  0
 12 33  1  0
 15 34  1  0
 16 35  1  0
 19 36  1  0
 20 37  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       3.965   9.732   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.425   9.732   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.655   8.398   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.655  12.399   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.965  11.066   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.425  13.733   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.735  12.399   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.115   8.398   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.679  10.502   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.989   8.962   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.219   5.052   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.235   6.517   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.425  11.066   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.965  13.733   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.655   9.732   0.000  0.00  0.00           C+0
HETATM   16 Cl   UNK     0      -3.735  15.067   0.000  0.00  0.00          Cl+0
HETATM   17  N   UNK     0       2.012  11.272   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0      -2.759   5.052   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0      -0.743   6.517   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0      -1.989   7.422   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    8                                                       
CONECT    4    6   13                                                       
CONECT    5    7   13                                                       
CONECT    6    4   14                                                       
CONECT    7    5   14                                                       
CONECT    8    3   15                                                       
CONECT    9   15   17                                                       
CONECT   10   15   20                                                       
CONECT   11   18   19                                                       
CONECT   12   18   20                                                       
CONECT   13    4    5   15                                                  
CONECT   14    6    7   16                                                  
CONECT   15    8    9   10   13                                             
CONECT   16   14                                                            
CONECT   17    9                                                            
CONECT   18   11   12                                                       
CONECT   19   11   20                                                       
CONECT   20   10   12   19                                                  
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0243541
HETATM    1  C1  UNL     1       3.058   2.111  -0.845  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.464   0.731  -0.412  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.426   0.004   0.381  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.137  -0.189  -0.389  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.177  -0.936   0.472  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.803  -2.229   0.814  1.00  0.00           C  
HETATM    7  N1  UNL     1       1.308  -3.232   1.094  1.00  0.00           N  
HETATM    8  C7  UNL     1      -0.202  -0.178   1.693  1.00  0.00           C  
HETATM    9  N2  UNL     1      -0.847   1.094   1.445  1.00  0.00           N  
HETATM   10  C8  UNL     1      -0.214   2.255   1.330  1.00  0.00           C  
HETATM   11  N3  UNL     1      -1.141   3.198   1.098  1.00  0.00           N  
HETATM   12  C9  UNL     1      -2.338   2.594   1.075  1.00  0.00           C  
HETATM   13  N4  UNL     1      -2.125   1.298   1.292  1.00  0.00           N  
HETATM   14  C10 UNL     1      -1.068  -1.310  -0.273  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.517  -0.585  -1.322  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.678  -0.918  -2.029  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.378  -2.033  -1.625  1.00  0.00           C  
HETATM   18 CL1  UNL     1      -4.830  -2.439  -2.517  1.00  0.00          CL  
HETATM   19  C14 UNL     1      -2.932  -2.782  -0.556  1.00  0.00           C  
HETATM   20  C15 UNL     1      -1.764  -2.425   0.135  1.00  0.00           C  
HETATM   21  H1  UNL     1       1.996   2.351  -0.684  1.00  0.00           H  
HETATM   22  H2  UNL     1       3.669   2.878  -0.302  1.00  0.00           H  
HETATM   23  H3  UNL     1       3.240   2.246  -1.948  1.00  0.00           H  
HETATM   24  H4  UNL     1       4.402   0.809   0.194  1.00  0.00           H  
HETATM   25  H5  UNL     1       3.782   0.153  -1.324  1.00  0.00           H  
HETATM   26  H6  UNL     1       2.268   0.544   1.336  1.00  0.00           H  
HETATM   27  H7  UNL     1       2.851  -0.997   0.690  1.00  0.00           H  
HETATM   28  H8  UNL     1       1.363  -0.720  -1.333  1.00  0.00           H  
HETATM   29  H9  UNL     1       0.723   0.802  -0.648  1.00  0.00           H  
HETATM   30  H10 UNL     1       0.657  -0.109   2.379  1.00  0.00           H  
HETATM   31  H11 UNL     1      -0.953  -0.824   2.241  1.00  0.00           H  
HETATM   32  H12 UNL     1       0.864   2.450   1.407  1.00  0.00           H  
HETATM   33  H13 UNL     1      -3.303   3.106   0.905  1.00  0.00           H  
HETATM   34  H14 UNL     1      -0.964   0.291  -1.638  1.00  0.00           H  
HETATM   35  H15 UNL     1      -3.010  -0.334  -2.849  1.00  0.00           H  
HETATM   36  H16 UNL     1      -3.494  -3.648  -0.256  1.00  0.00           H  
HETATM   37  H17 UNL     1      -1.431  -3.026   0.971  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   24   25
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6    8   14
CONECT    6    7    7    7
CONECT    8    9   30   31
CONECT    9   10   13
CONECT   10   11   11   32
CONECT   11   12
CONECT   12   13   13   33
CONECT   14   15   15   20
CONECT   15   16   34
CONECT   16   17   17   35
CONECT   17   18   19
CONECT   19   20   20   36
CONECT   20   37
END

HMDB0243541
     RDKit          3D
(R)-Myclobutanil
 37 38  0  0  0  0  0  0  0  0999 V2000
    3.0578    2.1105   -0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4640    0.7309   -0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    0.0036    0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1374   -0.1892   -0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1769   -0.9355    0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8033   -2.2291    0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082   -3.2324    1.0938 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018   -0.1779    1.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8466    1.0941    1.4452 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143    2.2552    1.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1414    3.1981    1.0977 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3379    2.5935    1.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1253    1.2985    1.2919 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0682   -1.3099   -0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5167   -0.5853   -1.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6782   -0.9183   -2.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3781   -2.0325   -1.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8297   -2.4393   -2.5172 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9325   -2.7817   -0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7645   -2.4249    0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9962    2.3512   -0.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6687    2.8776   -0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2398    2.2461   -1.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4022    0.8091    0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7823    0.1534   -1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2682    0.5438    1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8514   -0.9973    0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634   -0.7202   -1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233    0.8017   -0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6565   -0.1088    2.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9528   -0.8244    2.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    2.4497    1.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3028    3.1058    0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9641    0.2914   -1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0098   -0.3335   -2.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4943   -3.6476   -0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4310   -3.0260    0.9709 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  3  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  5 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 13  9  1  0
 20 14  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  8 30  1  0
  8 31  1  0
 10 32  1  0
 12 33  1  0
 15 34  1  0
 16 35  1  0
 19 36  1  0
 20 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Systhane	HMDB
(R)-2-p-Chlorophenyl-2-(1H-1,2,4-triazol-1-ylmethyl)hexanenitrile	HMDB

Chemical Formula

C₁₅H₁₇ClN₄

Average Molecular Weight

288.775

Monoisotopic Molecular Weight

288.114174271

IUPAC Name

2-(4-chlorophenyl)-2-[(1H-1,2,4-triazol-1-yl)methyl]hexanenitrile

Traditional Name

myclobutanil

CAS Registry Number

Not Available

SMILES

CCCCC(CN1C=NC=N1)(C#N)C1=CC=C(Cl)C=C1

InChI Identifier

InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3

InChI Key

HZJKXKUJVSEEFU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as chlorobenzenes. Chlorobenzenes are compounds containing one or more chlorine atoms attached to a benzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Halobenzenes

Direct Parent

Chlorobenzenes

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

nitrile (CHEBI:83729 )
monochlorobenzenes (CHEBI:83729 )
triazoles (CHEBI:83729 )
Conazole fungicides (C18477 )

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.8	ALOGPS
logP	3.66	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Basic)	2.27	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	54.5 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	91.68 m³·mol⁻¹	ChemAxon
Polarizability	30.18 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]+	168.468	30932474
DeepCCS	[M-H]-	166.11	30932474
DeepCCS	[M-2H]-	198.995	30932474
DeepCCS	[M+Na]+	174.561	30932474
AllCCS	[M+H]+	165.6	32859911
AllCCS	[M+H-H2O]+	162.0	32859911
AllCCS	[M+NH4]+	168.9	32859911
AllCCS	[M+Na]+	169.8	32859911
AllCCS	[M-H]-	170.0	32859911
AllCCS	[M+Na-2H]-	170.1	32859911
AllCCS	[M+HCOO]-	170.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(R)-Myclobutanil	CCCCC(CN1C=NC=N1)(C#N)C1=CC=C(Cl)C=C1	3084.7	Standard polar	33892256
(R)-Myclobutanil	CCCCC(CN1C=NC=N1)(C#N)C1=CC=C(Cl)C=C1	2152.3	Standard non polar	33892256
(R)-Myclobutanil	CCCCC(CN1C=NC=N1)(C#N)C1=CC=C(Cl)C=C1	2202.1	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 - (R)-Myclobutanil GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2020-08-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-Myclobutanil 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 - (R)-Myclobutanil LC-ESI-ITFT 20V, positive-QTOF	splash10-00di-0490000000-fcfb99794b82c3ede1a6	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (R)-Myclobutanil LC-ESI-ITFT 8V, positive-QTOF	splash10-000i-0090000000-100c47c9c42d51443cfb	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (R)-Myclobutanil LC-ESI-ITFT 17V, positive-QTOF	splash10-0079-6190000000-3b99b485c30ee59460df	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (R)-Myclobutanil LC-ESI-ITFT 25V, positive-QTOF	splash10-00fr-9800000000-4558553a7d268304c28e	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (R)-Myclobutanil LC-ESI-ITFT 34V, positive-QTOF	splash10-00b9-5900000000-e18bee0f7cdf70389c3e	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (R)-Myclobutanil LC-ESI-ITFT 43V, positive-QTOF	splash10-00b9-4900000000-3c9e94084d58ea9a05b0	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (R)-Myclobutanil LC-ESI-ITFT 51V, positive-QTOF	splash10-00b9-4900000000-68d11140a84852a61471	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (R)-Myclobutanil LC-ESI-QFT 20V, positive-QTOF	splash10-00dr-9260000000-c20f8d7cf640d18c5ca7	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (R)-Myclobutanil LC-ESI-QTOF 10V, positive-QTOF	splash10-000i-0090000000-1023ba33e7f36a8678db	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (R)-Myclobutanil LC-ESI-QTOF 20V, positive-QTOF	splash10-002r-0690000000-af12a61338305b399066	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (R)-Myclobutanil LC-ESI-QTOF 30V, positive-QTOF	splash10-004i-0900000000-0b762c59ca809e949601	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (R)-Myclobutanil LC-ESI-QTOF 40V, positive-QTOF	splash10-004i-0900000000-7289f613731c193ad668	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (R)-Myclobutanil LC-ESI-QTOF 50V, positive-QTOF	splash10-004i-0900000000-dc5019d4c2b90807de9b	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (R)-Myclobutanil LC-ESI-QTOF 26V, positive-QTOF	splash10-00di-9410000000-9641ac1cca4c00b9bbd1	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (R)-Myclobutanil 30V, Positive-QTOF	splash10-0079-6190000000-3b99b485c30ee59460df	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (R)-Myclobutanil 35V, Positive-QTOF	splash10-00di-0490000000-504bec76aff3e03667ec	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (R)-Myclobutanil 45V, Positive-QTOF	splash10-00di-0490000000-a9180023808b2400ce61	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (R)-Myclobutanil 45V, Positive-QTOF	splash10-00fr-9800000000-4558553a7d268304c28e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (R)-Myclobutanil 25V, Positive-QTOF	splash10-000i-0090000000-f73f96055bd40b47f77c	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Myclobutanil 10V, Positive-QTOF	splash10-0079-0090000000-a095f596c21a6b4dbde1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Myclobutanil 20V, Positive-QTOF	splash10-00dj-0090000000-d266056e3662d044ac02	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Myclobutanil 40V, Positive-QTOF	splash10-006x-9340000000-7fbabd9caa575c48d1af	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Myclobutanil 10V, Negative-QTOF	splash10-014r-9080000000-bccc3e6f3f1711478e8e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Myclobutanil 20V, Negative-QTOF	splash10-014i-9080000000-72f9d4ede1b66ba410aa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Myclobutanil 40V, Negative-QTOF	splash10-00kf-9000000000-7ae9fb504c0935db938e	2016-08-03	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

6096

KEGG Compound ID

C18477

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Myclobutanil

METLIN ID

Not Available

PubChem Compound

6336

PDB ID

Not Available

ChEBI ID

83729

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (R)-Myclobutanil (HMDB0243541)

MOL for HMDB0243541 ((R)-Myclobutanil)

3D MOL for HMDB0243541 ((R)-Myclobutanil)

3D SDF for HMDB0243541 ((R)-Myclobutanil)

3D-SDF for HMDB0243541 ((R)-Myclobutanil)

PDB for HMDB0243541 ((R)-Myclobutanil)

3D PDB for HMDB0243541 ((R)-Myclobutanil)

SMILES for HMDB0243541 ((R)-Myclobutanil)

INCHI for HMDB0243541 ((R)-Myclobutanil)

Structure for HMDB0243541 ((R)-Myclobutanil)

3D Structure for HMDB0243541 ((R)-Myclobutanil)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra