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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:51:18 UTC

Update Date

2021-09-26 23:16:13 UTC

HMDB ID

HMDB0258969

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Thiamethoxam

Description

thiamethoxam, also known as TMX, belongs to the class of organic compounds known as 2,5-disubstituted thiazoles. 2,5-disubstituted thiazoles are compounds containing a thiazole ring substituted at positions 2 and 5 only. Based on a literature review a significant number of articles have been published on thiamethoxam. This compound has been identified in human blood as reported by (PMID: 31557052 ). Thiamethoxam is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Thiamethoxam 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

HMDB0258969
     RDKit          3D
Thiamethoxam
 28 29  0  0  0  0  0  0  0  0999 V2000
   -2.5481    1.0946   -1.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9036    0.3252   -0.1830 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3468   -1.0174    0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2777   -1.8978    0.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3114   -1.5069    1.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1376   -0.1575    1.0167 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4942    0.2209    1.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4718   -0.5230    0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2196   -1.2413   -0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2256   -1.8083   -1.2522 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4403   -1.6777   -0.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9304   -2.3746   -1.3965 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1633   -0.7095    0.6368 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7825    0.8437    0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5921    2.0776    0.6939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3062    3.1716    0.3271 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.0794    3.7955   -0.7274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3433    3.6835    1.1075 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.8018    1.4664   -1.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2450    0.4662   -1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1169    1.9637   -0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0336   -1.4111   -0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9050   -0.9152    1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6609   -1.6409    2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5559   -2.1867    1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7724   -0.0322    2.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6658    1.3024    1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1775   -1.3109   -1.0453 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  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
  6 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  0
 16 18  1  0
 14  2  1  0
 13  8  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  5 24  1  0
  5 25  1  0
  7 26  1  0
  7 27  1  0
  9 28  1  0
M  CHG  2  16   1  18  -1
M  END


  Mrv1652304051721182D          

 18 19  0  0  0  0            999 V2000
    3.5724    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.9411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.7036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    2.1965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460    1.5291    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4760    2.9812    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.9411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.5286    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7036    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 13  1  0  0  0  0
  6 14  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  4  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  CHG  2  16   1  17  -1
M  END
> <DATABASE_ID>
HMDB0258969

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1COCN(CC2=CN=C(Cl)S2)C1=N[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3

> <INCHI_KEY>
NWWZPOKUUAIXIW-UHFFFAOYSA-N

> <FORMULA>
C8H10ClN5O3S

> <MOLECULAR_WEIGHT>
291.71

> <EXACT_MASS>
291.0192881

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
25.7498850943327

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-N-nitro-1,3,5-oxadiazinan-4-imine

> <ALOGPS_LOGP>
0.54

> <JCHEM_LOGP>
1.0676472073333338

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.40464253327561645

> <JCHEM_POLAR_SURFACE_AREA>
84.1

> <JCHEM_REFRACTIVITY>
64.8112

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiamethoxam

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258969
     RDKit          3D
Thiamethoxam
 28 29  0  0  0  0  0  0  0  0999 V2000
   -2.5481    1.0946   -1.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9036    0.3252   -0.1830 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3468   -1.0174    0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2777   -1.8978    0.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3114   -1.5069    1.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1376   -0.1575    1.0167 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4942    0.2209    1.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4718   -0.5230    0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2196   -1.2413   -0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2256   -1.8083   -1.2522 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4403   -1.6777   -0.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9304   -2.3746   -1.3965 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1633   -0.7095    0.6368 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7825    0.8437    0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5921    2.0776    0.6939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3062    3.1716    0.3271 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.0794    3.7955   -0.7274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3433    3.6835    1.1075 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.8018    1.4664   -1.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2450    0.4662   -1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1169    1.9637   -0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0336   -1.4111   -0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9050   -0.9152    1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6609   -1.6409    2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5559   -2.1867    1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7724   -0.0322    2.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6658    1.3024    1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1775   -1.3109   -1.0453 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  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
  6 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  0
 16 18  1  0
 14  2  1  0
 13  8  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  5 24  1  0
  5 25  1  0
  7 26  1  0
  7 27  1  0
  9 28  1  0
M  CHG  2  16   1  18  -1
M  END

HEADER    PROTEIN                                 05-APR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-APR-17         0                                  
HETATM    1  C   UNK     0       6.668  12.630   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       6.668  11.090   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       8.002  10.320   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.002   8.780   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.668   8.010   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       5.335   8.780   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       4.001   8.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   6.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.247   5.565   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       4.771   4.100   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       3.231   4.100   0.000  0.00  0.00           C+0
HETATM   12 Cl   UNK     0       2.326   2.854   0.000  0.00  0.00          Cl+0
HETATM   13  S   UNK     0       2.755   5.565   0.000  0.00  0.00           S+0
HETATM   14  C   UNK     0       5.335  10.320   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       4.001  11.090   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       2.667  10.320   0.000  0.00  0.00           N+1
HETATM   17  O   UNK     0       2.667   8.780   0.000  0.00  0.00           O-1
HETATM   18  O   UNK     0       1.334  11.090   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    8                                                       
CONECT   14    6    2   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0258969
HETATM    1  C1  UNL     1      -2.548   1.095  -1.205  1.00  0.00           C  
HETATM    2  N1  UNL     1      -1.904   0.325  -0.183  1.00  0.00           N  
HETATM    3  C2  UNL     1      -2.347  -1.017   0.199  1.00  0.00           C  
HETATM    4  O1  UNL     1      -1.278  -1.898   0.289  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.311  -1.507   1.182  1.00  0.00           C  
HETATM    6  N2  UNL     1       0.138  -0.157   1.017  1.00  0.00           N  
HETATM    7  C4  UNL     1       1.494   0.221   1.343  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.472  -0.523   0.476  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.220  -1.241  -0.665  1.00  0.00           C  
HETATM   10  N3  UNL     1       3.226  -1.808  -1.252  1.00  0.00           N  
HETATM   11  C7  UNL     1       4.440  -1.678  -0.741  1.00  0.00           C  
HETATM   12 CL1  UNL     1       5.930  -2.375  -1.397  1.00  0.00          CL  
HETATM   13  S1  UNL     1       4.163  -0.709   0.637  1.00  0.00           S  
HETATM   14  C8  UNL     1      -0.783   0.844   0.514  1.00  0.00           C  
HETATM   15  N4  UNL     1      -0.592   2.078   0.694  1.00  0.00           N  
HETATM   16  N5  UNL     1      -1.306   3.172   0.327  1.00  0.00           N1+
HETATM   17  O2  UNL     1      -1.079   3.796  -0.727  1.00  0.00           O  
HETATM   18  O3  UNL     1      -2.343   3.684   1.108  1.00  0.00           O1-
HETATM   19  H1  UNL     1      -1.802   1.466  -1.956  1.00  0.00           H  
HETATM   20  H2  UNL     1      -3.245   0.466  -1.823  1.00  0.00           H  
HETATM   21  H3  UNL     1      -3.117   1.964  -0.862  1.00  0.00           H  
HETATM   22  H4  UNL     1      -3.034  -1.411  -0.574  1.00  0.00           H  
HETATM   23  H5  UNL     1      -2.905  -0.915   1.142  1.00  0.00           H  
HETATM   24  H6  UNL     1      -0.661  -1.641   2.244  1.00  0.00           H  
HETATM   25  H7  UNL     1       0.556  -2.187   1.082  1.00  0.00           H  
HETATM   26  H8  UNL     1       1.772  -0.032   2.385  1.00  0.00           H  
HETATM   27  H9  UNL     1       1.666   1.302   1.222  1.00  0.00           H  
HETATM   28  H10 UNL     1       1.178  -1.311  -1.045  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3   14
CONECT    3    4   22   23
CONECT    4    5
CONECT    5    6   24   25
CONECT    6    7   14
CONECT    7    8   26   27
CONECT    8    9    9   13
CONECT    9   10   28
CONECT   10   11   11
CONECT   11   12   13
CONECT   14   15   15
CONECT   15   16
CONECT   16   17   17   18
END

HMDB0258969
     RDKit          3D
Thiamethoxam
 28 29  0  0  0  0  0  0  0  0999 V2000
   -2.5481    1.0946   -1.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9036    0.3252   -0.1830 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3468   -1.0174    0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2777   -1.8978    0.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3114   -1.5069    1.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1376   -0.1575    1.0167 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4942    0.2209    1.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4718   -0.5230    0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2196   -1.2413   -0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2256   -1.8083   -1.2522 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4403   -1.6777   -0.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9304   -2.3746   -1.3965 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1633   -0.7095    0.6368 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7825    0.8437    0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5921    2.0776    0.6939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3062    3.1716    0.3271 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.0794    3.7955   -0.7274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3433    3.6835    1.1075 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.8018    1.4664   -1.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2450    0.4662   -1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1169    1.9637   -0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0336   -1.4111   -0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9050   -0.9152    1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6609   -1.6409    2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5559   -2.1867    1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7724   -0.0322    2.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6658    1.3024    1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1775   -1.3109   -1.0453 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  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
  6 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  0
 16 18  1  0
 14  2  1  0
 13  8  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  5 24  1  0
  5 25  1  0
  7 26  1  0
  7 27  1  0
  9 28  1  0
M  CHG  2  16   1  18  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-((2-Chloro-5-thiazolyl)methyl)tetrahydro-5-methyl-N-nitro-4H-1,3,5-oxadiazin-4-imine	ChEBI
TMX	ChEBI
ACTARA 25 WG	MeSH
3-(2-chloro-Thiazol-5-ylmethyl)-5-methyl-(1,3,5)oxadiazinan-4-yldene-N-nitroamine	MeSH

Chemical Formula

C₈H₁₀ClN₅O₃S

Average Molecular Weight

291.71

Monoisotopic Molecular Weight

291.0192881

IUPAC Name

3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-N-nitro-1,3,5-oxadiazinan-4-imine

Traditional Name

thiamethoxam

CAS Registry Number

Not Available

SMILES

CN1COCN(CC2=CN=C(Cl)S2)C1=N[N+]([O-])=O

InChI Identifier

InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3

InChI Key

NWWZPOKUUAIXIW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,5-disubstituted thiazoles. 2,5-Disubstituted thiazoles are compounds containing a thiazole ring substituted at positions 2 and 5 only.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Thiazoles

Direct Parent

2,5-disubstituted thiazoles

Alternative Parents

Substituents

2,5-disubstituted 1,3-thiazole
Aryl chloride
Aryl halide
Heteroaromatic compound
Guanidine
Organic nitro compound
Allyl-type 1,3-dipolar organic compound
Oxacycle
Azacycle
Organic 1,3-dipolar compound
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

organochlorine compound (CHEBI:39185 )
1,3-thiazole (CHEBI:39185 )
2-nitroguanidine derivative (CHEBI:39185 )
oxadiazane (CHEBI:39185 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Cytoplasm (HMDB: HMDB0258969)
extracellular (HMDB: HMDB0258969)

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	0.54	ALOGPS
logP	1.07	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Basic)	0.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	84.1 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	64.81 m³·mol⁻¹	ChemAxon
Polarizability	25.75 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]+	149.257	30932474
DeepCCS	[M-H]-	145.997	30932474
DeepCCS	[M-2H]-	180.892	30932474
DeepCCS	[M+Na]+	157.131	30932474
AllCCS	[M+H]+	159.3	32859911
AllCCS	[M+H-H2O]+	155.9	32859911
AllCCS	[M+NH4]+	162.4	32859911
AllCCS	[M+Na]+	163.3	32859911
AllCCS	[M-H]-	157.8	32859911
AllCCS	[M+Na-2H]-	157.9	32859911
AllCCS	[M+HCOO]-	158.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Thiamethoxam	CN1COCN(CC2=CN=C(Cl)S2)C1=N[N+]([O-])=O	3722.8	Standard polar	33892256
Thiamethoxam	CN1COCN(CC2=CN=C(Cl)S2)C1=N[N+]([O-])=O	2290.5	Standard non polar	33892256
Thiamethoxam	CN1COCN(CC2=CN=C(Cl)S2)C1=N[N+]([O-])=O	2466.2	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 - Thiamethoxam GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-3920000000-2c92b3e4eac145f6b55b	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thiamethoxam 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 - Thiamethoxam 45V, Positive-QTOF	splash10-001i-0900000000-d2d1a9ade7843cdda36c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Thiamethoxam 60V, Positive-QTOF	splash10-001i-1900000000-0e6784a062dc76e9c3e0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Thiamethoxam 75V, Positive-QTOF	splash10-001i-3900000000-8fc904b75da9b33d0f82	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Thiamethoxam 90V, Positive-QTOF	splash10-05ai-6900000000-05dafd4589e1273f1237	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Thiamethoxam 75V, Positive-QTOF	splash10-001i-3900000000-93cd254f6172ea49b02e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Thiamethoxam 15V, Positive-QTOF	splash10-03di-0390000000-ab8acb681f100f0720bf	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Thiamethoxam 30V, Positive-QTOF	splash10-01q9-0960000000-bb60153ffbe16758974f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Thiamethoxam 60V, Positive-QTOF	splash10-001i-1900000000-9a1efe881d075b04c9f7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Thiamethoxam 45V, Positive-QTOF	splash10-001i-0900000000-ecf9367ccee09b1ce736	2021-09-20	HMDB team, MONA	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

96828

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Thiamethoxam

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

39185

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1113901

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 Thiamethoxam (HMDB0258969)

MOL for HMDB0258969 (Thiamethoxam)

3D MOL for HMDB0258969 (Thiamethoxam)

3D SDF for HMDB0258969 (Thiamethoxam)

3D-SDF for HMDB0258969 (Thiamethoxam)

PDB for HMDB0258969 (Thiamethoxam)

3D PDB for HMDB0258969 (Thiamethoxam)

SMILES for HMDB0258969 (Thiamethoxam)

INCHI for HMDB0258969 (Thiamethoxam)

Structure for HMDB0258969 (Thiamethoxam)

3D Structure for HMDB0258969 (Thiamethoxam)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra