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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:44:08 UTC

Update Date

2021-09-26 23:03:21 UTC

HMDB ID

HMDB0251377

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dimethenamid

Description

Dimethenamid belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. Based on a literature review very few articles have been published on Dimethenamid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dimethenamid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dimethenamid 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

HMDB0251377
     RDKit          3D
Dimethenamid
 35 35  0  0  0  0  0  0  0  0999 V2000
    2.5599   -0.4392   -2.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8715    0.3073   -1.7503 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8320   -0.4193   -0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1082    0.2646    0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3946   -0.5648    1.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2580    0.5566    0.3299 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7633    1.9127    0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9826    2.1490    0.0862 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1497    3.0649    0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8239    4.5398    0.2923 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3056   -0.4446    0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9537   -0.9881    1.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6913   -0.6291    2.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9179   -1.9169    0.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9049   -2.0133   -0.7467 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6792   -0.8761   -1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1512   -0.4515   -2.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459   -1.3972   -2.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5927   -0.6716   -2.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6714    0.1357   -3.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3916   -1.4249   -0.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8819   -0.5619   -0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6313    1.2568    0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1313   -0.0532    2.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8359   -1.5298    1.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4741   -0.8521    1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7347    3.0210    1.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8211    3.0526   -0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2287    0.3618    2.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6670   -0.5558    3.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0943   -1.4058    3.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5464   -2.4640    1.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7906    0.5963   -2.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3304   -1.0850   -2.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0392   -0.4749   -3.1154 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
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 11  2  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  5 26  1  0
  9 27  1  0
  9 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 17 33  1  0
 17 34  1  0
 17 35  1  0
M  END

 
  Mrv0541 09261217532D          
 
 17 17  0  0  0  0            999 V2000
   14.2278  -11.4666    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.9423  -11.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6568  -11.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3712  -11.0542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0856  -11.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8001  -11.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5145  -11.4666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2289  -11.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3712  -10.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6568  -12.2915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0396   -9.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7843   -8.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9580   -8.9577    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.7027   -9.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9299   -9.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0856  -12.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8088   -9.9933    0.0000 C   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
  4  9  1  0  0  0  0
  3 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 14 15  1  0  0  0  0
  5 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251377

> <DATABASE_NAME>
hmdb

> <SMILES>
COCC(C)N(C(=O)CCl)C1=C(C)SC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3

> <INCHI_KEY>
JLYFCTQDENRSOL-UHFFFAOYSA-N

> <FORMULA>
C12H18ClNO2S

> <MOLECULAR_WEIGHT>
275.795

> <EXACT_MASS>
275.074677222

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.491706981447795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-(1-methoxypropan-2-yl)acetamide

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
2.9216897300000007

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.7276928103649

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1047048987393415

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
71.4557

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethenamid

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0251377
     RDKit          3D
Dimethenamid
 35 35  0  0  0  0  0  0  0  0999 V2000
    2.5599   -0.4392   -2.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8715    0.3073   -1.7503 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8320   -0.4193   -0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1082    0.2646    0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3946   -0.5648    1.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2580    0.5566    0.3299 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7633    1.9127    0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9826    2.1490    0.0862 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1497    3.0649    0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8239    4.5398    0.2923 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3056   -0.4446    0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9537   -0.9881    1.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6913   -0.6291    2.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9179   -1.9169    0.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9049   -2.0133   -0.7467 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6792   -0.8761   -1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1512   -0.4515   -2.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459   -1.3972   -2.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5927   -0.6716   -2.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6714    0.1357   -3.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3916   -1.4249   -0.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8819   -0.5619   -0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6313    1.2568    0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1313   -0.0532    2.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8359   -1.5298    1.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4741   -0.8521    1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7347    3.0210    1.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8211    3.0526   -0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2287    0.3618    2.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6670   -0.5558    3.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0943   -1.4058    3.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5464   -2.4640    1.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7906    0.5963   -2.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3304   -1.0850   -2.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0392   -0.4749   -3.1154 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
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 11  2  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  5 26  1  0
  9 27  1  0
  9 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 17 33  1  0
 17 34  1  0
 17 35  1  0
M  END

HEADER    PROTEIN                                 26-SEP-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-SEP-12         0                                  
HETATM    1 Cl   UNK     0      26.559 -21.404   0.000  0.00  0.00          Cl+0
HETATM    2  C   UNK     0      27.892 -20.634   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      29.226 -21.404   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      30.560 -20.634   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      31.893 -21.404   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      33.227 -20.634   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      34.560 -21.404   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      35.894 -20.634   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      30.560 -19.094   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      29.226 -22.944   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      31.807 -18.188   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      31.331 -16.721   0.000  0.00  0.00           C+0
HETATM   13  S   UNK     0      29.788 -16.721   0.000  0.00  0.00           S+0
HETATM   14  C   UNK     0      29.312 -18.188   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      27.869 -18.656   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      31.893 -22.944   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      33.243 -18.654   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6   16                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    4   11   14                                                  
CONECT   10    3                                                            
CONECT   11    9   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14                                                            
CONECT   16    5                                                            
CONECT   17   11                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0251377
HETATM    1  C1  UNL     1       2.560  -0.439  -2.697  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.872   0.307  -1.750  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.832  -0.419  -0.590  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.108   0.265   0.554  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.395  -0.565   1.784  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.258   0.557   0.330  1.00  0.00           N  
HETATM    7  C5  UNL     1      -0.763   1.913   0.269  1.00  0.00           C  
HETATM    8  O2  UNL     1      -1.983   2.149   0.086  1.00  0.00           O  
HETATM    9  C6  UNL     1       0.150   3.065   0.423  1.00  0.00           C  
HETATM   10 CL1  UNL     1      -0.824   4.540   0.292  1.00  0.00          CL  
HETATM   11  C7  UNL     1      -1.306  -0.445   0.159  1.00  0.00           C  
HETATM   12  C8  UNL     1      -1.954  -0.988   1.227  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.691  -0.629   2.694  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.918  -1.917   0.951  1.00  0.00           C  
HETATM   15  S1  UNL     1      -2.905  -2.013  -0.747  1.00  0.00           S  
HETATM   16  C11 UNL     1      -1.679  -0.876  -1.078  1.00  0.00           C  
HETATM   17  C12 UNL     1      -1.151  -0.451  -2.426  1.00  0.00           C  
HETATM   18  H1  UNL     1       2.046  -1.397  -2.870  1.00  0.00           H  
HETATM   19  H2  UNL     1       3.593  -0.672  -2.327  1.00  0.00           H  
HETATM   20  H3  UNL     1       2.671   0.136  -3.656  1.00  0.00           H  
HETATM   21  H4  UNL     1       1.392  -1.425  -0.699  1.00  0.00           H  
HETATM   22  H5  UNL     1       2.882  -0.562  -0.247  1.00  0.00           H  
HETATM   23  H6  UNL     1       1.631   1.257   0.684  1.00  0.00           H  
HETATM   24  H7  UNL     1       1.131  -0.053   2.724  1.00  0.00           H  
HETATM   25  H8  UNL     1       0.836  -1.530   1.650  1.00  0.00           H  
HETATM   26  H9  UNL     1       2.474  -0.852   1.778  1.00  0.00           H  
HETATM   27  H10 UNL     1       0.735   3.021   1.366  1.00  0.00           H  
HETATM   28  H11 UNL     1       0.821   3.053  -0.473  1.00  0.00           H  
HETATM   29  H12 UNL     1      -1.229   0.362   2.762  1.00  0.00           H  
HETATM   30  H13 UNL     1      -2.667  -0.556   3.224  1.00  0.00           H  
HETATM   31  H14 UNL     1      -1.094  -1.406   3.164  1.00  0.00           H  
HETATM   32  H15 UNL     1      -3.546  -2.464   1.683  1.00  0.00           H  
HETATM   33  H16 UNL     1      -0.791   0.596  -2.374  1.00  0.00           H  
HETATM   34  H17 UNL     1      -0.330  -1.085  -2.754  1.00  0.00           H  
HETATM   35  H18 UNL     1      -2.039  -0.475  -3.115  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3
CONECT    3    4   21   22
CONECT    4    5    6   23
CONECT    5   24   25   26
CONECT    6    7   11
CONECT    7    8    8    9
CONECT    9   10   27   28
CONECT   11   12   16   16
CONECT   12   13   14   14
CONECT   13   29   30   31
CONECT   14   15   32
CONECT   15   16
CONECT   16   17
CONECT   17   33   34   35
END

HMDB0251377
     RDKit          3D
Dimethenamid
 35 35  0  0  0  0  0  0  0  0999 V2000
    2.5599   -0.4392   -2.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8715    0.3073   -1.7503 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8320   -0.4193   -0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1082    0.2646    0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3946   -0.5648    1.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2580    0.5566    0.3299 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7633    1.9127    0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9826    2.1490    0.0862 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1497    3.0649    0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8239    4.5398    0.2923 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3056   -0.4446    0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9537   -0.9881    1.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6913   -0.6291    2.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9179   -1.9169    0.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9049   -2.0133   -0.7467 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6792   -0.8761   -1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1512   -0.4515   -2.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459   -1.3972   -2.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5927   -0.6716   -2.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6714    0.1357   -3.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3916   -1.4249   -0.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8819   -0.5619   -0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6313    1.2568    0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1313   -0.0532    2.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8359   -1.5298    1.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4741   -0.8521    1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7347    3.0210    1.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8211    3.0526   -0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2287    0.3618    2.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6670   -0.5558    3.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0943   -1.4058    3.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5464   -2.4640    1.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7906    0.5963   -2.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3304   -1.0850   -2.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0392   -0.4749   -3.1154 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
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 11  2  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  5 26  1  0
  9 27  1  0
  9 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 17 33  1  0
 17 34  1  0
 17 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Chloro-N-(2,4-dimethyl-3-thienyl)-N-(1-methoxy-2-propanyl)acetamide	MeSH

Chemical Formula

C₁₂H₁₈ClNO₂S

Average Molecular Weight

275.795

Monoisotopic Molecular Weight

275.074677222

IUPAC Name

2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-(1-methoxypropan-2-yl)acetamide

Traditional Name

dimethenamid

CAS Registry Number

Not Available

SMILES

COCC(C)N(C(=O)CCl)C1=C(C)SC=C1C

InChI Identifier

InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3

InChI Key

JLYFCTQDENRSOL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Heteroaromatic compounds

Sub Class

Not Available

Direct Parent

Heteroaromatic compounds

Alternative Parents

Substituents

Chloroacetamide
Tertiary carboxylic acid amide
Heteroaromatic compound
Thiophene
Carboxamide group
Carboxylic acid derivative
Dialkyl ether
Ether
Alkyl chloride
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Alkyl halide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

organochlorine compound (CHEBI:83638 )
thiophenes (CHEBI:83638 )
ether (CHEBI:83638 )
aromatic amide (CHEBI:83638 )
Amide herbicides (C18499 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Membrane (HMDB: HMDB0251377)

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	2.75	ALOGPS
logP	2.92	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	16.73	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	29.54 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	71.46 m³·mol⁻¹	ChemAxon
Polarizability	28.49 Å³	ChemAxon
Number of Rings	1	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]+	165.425	30932474
DeepCCS	[M-H]-	163.067	30932474
DeepCCS	[M-2H]-	195.952	30932474
DeepCCS	[M+Na]+	171.518	30932474
AllCCS	[M+H]+	159.0	32859911
AllCCS	[M+H-H2O]+	155.7	32859911
AllCCS	[M+NH4]+	162.0	32859911
AllCCS	[M+Na]+	162.9	32859911
AllCCS	[M-H]-	162.3	32859911
AllCCS	[M+Na-2H]-	163.0	32859911
AllCCS	[M+HCOO]-	163.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dimethenamid	COCC(C)N(C(=O)CCl)C1=C(C)SC=C1C	2467.5	Standard polar	33892256
Dimethenamid	COCC(C)N(C(=O)CCl)C1=C(C)SC=C1C	1819.3	Standard non polar	33892256
Dimethenamid	COCC(C)N(C(=O)CCl)C1=C(C)SC=C1C	1900.2	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 - Dimethenamid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ufr-4930000000-5b720068fab9c5a0f503	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dimethenamid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0ue9-2940000000-fe76f8461749757600ef	2014-10-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dimethenamid 35V, Positive-QTOF	splash10-0006-0090000000-e8d3a99377a4ddbc9271	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dimethenamid 35V, Positive-QTOF	splash10-0006-0390000000-9b3d60ec3dd63720566c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dimethenamid 15V, Positive-QTOF	splash10-002f-0090000000-3b464a01240d6372e2c9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dimethenamid 35V, Positive-QTOF	splash10-0006-0090000000-8f57e252116da18b4678	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dimethenamid 50V, Positive-QTOF	splash10-004r-0900000000-d36966dc8f4871fa347d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dimethenamid 40V, Positive-QTOF	splash10-0gb9-0900000000-4ea01d6e4caa224a047c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dimethenamid 90V, Positive-QTOF	splash10-0h00-1900000000-852031abc60fd08aa7a7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dimethenamid 30V, Positive-QTOF	splash10-0006-0090000000-89ae288996a438528bf1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dimethenamid 30V, Positive-QTOF	splash10-0006-0090000000-3c2097c3b5fefa6a1ddb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dimethenamid 45V, Positive-QTOF	splash10-0006-0490000000-9c0b70e177ba554742f6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dimethenamid 45V, Positive-QTOF	splash10-0006-0490000000-00116df9deb7d1529cbc	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dimethenamid 75V, Positive-QTOF	splash10-0i29-0900000000-e415a92ba919ebac2fb9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dimethenamid 75V, Positive-QTOF	splash10-0i29-0900000000-b48e70464a31fe86e7de	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dimethenamid 60V, Positive-QTOF	splash10-014l-0920000000-cd612ef3d21c091178d9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dimethenamid 60V, Positive-QTOF	splash10-014l-0920000000-cd5d1e1669fdffb8df52	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dimethenamid 50V, Positive-QTOF	splash10-004r-0900000000-43e67fad6496386742f2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dimethenamid 15V, Positive-QTOF	splash10-0006-0090000000-ac187c70a828b1045356	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dimethenamid 45V, Positive-QTOF	splash10-014l-0940000000-f1aaf50401bb79af269f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dimethenamid 30V, Positive-QTOF	splash10-0006-0290000000-f8885e9dc3b03db52f34	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethenamid 10V, Positive-QTOF	splash10-004i-0090000000-bab7e6357c828f75ee18	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethenamid 20V, Positive-QTOF	splash10-0fvi-2690000000-1afc7c10ea160293bfb6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethenamid 40V, Positive-QTOF	splash10-00or-1910000000-f075ea4cd5fda05584cb	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethenamid 10V, Negative-QTOF	splash10-00di-2090000000-51bb9b4dbbab3dd352e9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethenamid 20V, Negative-QTOF	splash10-00di-3490000000-cd60831f9d233dcb123b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethenamid 40V, Negative-QTOF	splash10-0fmi-9550000000-8ff2647e41a26a5967be	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

82842

KEGG Compound ID

C18499

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Dimethenamid

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

83638

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 Dimethenamid (HMDB0251377)

MOL for HMDB0251377 (Dimethenamid)

3D MOL for HMDB0251377 (Dimethenamid)

3D SDF for HMDB0251377 (Dimethenamid)

3D-SDF for HMDB0251377 (Dimethenamid)

PDB for HMDB0251377 (Dimethenamid)

3D PDB for HMDB0251377 (Dimethenamid)

SMILES for HMDB0251377 (Dimethenamid)

INCHI for HMDB0251377 (Dimethenamid)

Structure for HMDB0251377 (Dimethenamid)

3D Structure for HMDB0251377 (Dimethenamid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra