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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:03:53 UTC

Update Date

2021-09-26 23:08:49 UTC

HMDB ID

HMDB0254678

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Metolachlor

Description

Metolachlor belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution. Based on a literature review a significant number of articles have been published on Metolachlor. This compound has been identified in human blood as reported by (PMID: 31557052 ). Metolachlor is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Metolachlor 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

HMDB0257409
     RDKit          3D
S-Metolachlor
 41 41  0  0  0  0  0  0  0  0999 V2000
   -1.8440    2.6019   -0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3585    1.4401    0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8516    0.1788   -0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7046   -0.4054   -1.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4111   -1.5659   -1.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2427   -2.1871   -1.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3784   -1.6205   -0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8371   -2.4370   -0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6620   -0.4472    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2623    0.0512    1.0450 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649   -0.2696    2.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7026    0.2550    3.3217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1296   -1.0916    2.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1074   -1.9784    1.8053 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4746    0.7615    0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2935    2.2632    0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4955    0.2906   -0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0420    0.2326   -1.4087 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0411   -0.2283   -2.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3726    3.3907    0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1702    2.2033   -1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7295    3.0566   -0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033    1.6230    1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4582    1.4729    0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462    0.0802   -1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0631   -2.0222   -2.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9776   -3.0989   -2.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5394   -3.5143   -0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186   -2.2159    0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988   -2.4237   -1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6567   -1.8637    3.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8047   -0.5311    3.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9922    0.8412    1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0225    2.4501   -0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5685    2.6779    1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702    2.7648    0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0373   -0.6337    0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3398    1.0595   -0.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3685   -1.2476   -1.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5913   -0.2941   -3.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9410    0.3810   -2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 10 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
  9  3  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  8 28  1  0
  8 29  1  0
  8 30  1  0
 13 31  1  0
 13 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 19 39  1  0
 19 40  1  0
 19 41  1  0
M  END

  Mrv0541 02241204332D          

 19 19  0  0  0  0            999 V2000
    4.6184   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.5230    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
    1.7309   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -1.2375    0.0000 Cl  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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254678

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=CC=CC(C)=C1N(C(C)COC)C(=O)CCl

> <INCHI_IDENTIFIER>
InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3

> <INCHI_KEY>
WVQBLGZPHOPPFO-UHFFFAOYSA-N

> <FORMULA>
C15H22ClNO2

> <MOLECULAR_WEIGHT>
283.794

> <EXACT_MASS>
283.13390666

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
30.775785247166112

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
3.453377022

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.750045136112536

> <JCHEM_PKA_STRONGEST_BASIC>
-4.104269512458126

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
78.9358

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pennant

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0257409
     RDKit          3D
S-Metolachlor
 41 41  0  0  0  0  0  0  0  0999 V2000
   -1.8440    2.6019   -0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3585    1.4401    0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8516    0.1788   -0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7046   -0.4054   -1.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4111   -1.5659   -1.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2427   -2.1871   -1.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3784   -1.6205   -0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8371   -2.4370   -0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6620   -0.4472    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2623    0.0512    1.0450 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649   -0.2696    2.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7026    0.2550    3.3217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1296   -1.0916    2.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1074   -1.9784    1.8053 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4746    0.7615    0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2935    2.2632    0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4955    0.2906   -0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0420    0.2326   -1.4087 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0411   -0.2283   -2.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3726    3.3907    0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1702    2.2033   -1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7295    3.0566   -0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033    1.6230    1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4582    1.4729    0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462    0.0802   -1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0631   -2.0222   -2.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9776   -3.0989   -2.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5394   -3.5143   -0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186   -2.2159    0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988   -2.4237   -1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6567   -1.8637    3.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8047   -0.5311    3.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9922    0.8412    1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0225    2.4501   -0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5685    2.6779    1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702    2.7648    0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0373   -0.6337    0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3398    1.0595   -0.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3685   -1.2476   -1.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5913   -0.2941   -3.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9410    0.3810   -2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 10 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
  9  3  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  8 28  1  0
  8 29  1  0
  8 30  1  0
 13 31  1  0
 13 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 19 39  1  0
 19 40  1  0
 19 41  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       8.621  -7.645   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.851  -6.311   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.311  -6.311   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.541  -7.645   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -7.645   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.231  -6.311   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -4.977   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.231  -3.644   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.541  -4.977   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       6.311  -3.644   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       5.541  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.311  -0.976   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.231  -0.976   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.691  -0.976   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.851  -3.644   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.621  -4.977   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.621  -2.310   0.000  0.00  0.00           C+0
HETATM   19 Cl   UNK     0      10.161  -2.310   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7    3   10                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   10   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

COMPND    HMDB0254678
HETATM    1  C1  UNL     1      -2.041  -1.103  -2.310  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.931  -1.672  -1.413  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.177  -1.238  -0.037  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.954  -2.129   0.734  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.310  -1.745   1.993  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.921  -0.517   2.505  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.166   0.342   1.752  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.781   1.677   2.280  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.779  -0.028   0.445  1.00  0.00           C  
HETATM   10  N1  UNL     1       0.058   0.895  -0.230  1.00  0.00           N  
HETATM   11  C10 UNL     1      -0.430   2.009  -0.976  1.00  0.00           C  
HETATM   12  O1  UNL     1       0.378   2.726  -1.602  1.00  0.00           O  
HETATM   13  C11 UNL     1      -1.859   2.333  -1.019  1.00  0.00           C  
HETATM   14 CL1  UNL     1      -2.035   3.880  -1.938  1.00  0.00          CL  
HETATM   15  C12 UNL     1       1.490   0.784  -0.109  1.00  0.00           C  
HETATM   16  C13 UNL     1       1.999   0.934   1.321  1.00  0.00           C  
HETATM   17  C14 UNL     1       2.149  -0.421  -0.665  1.00  0.00           C  
HETATM   18  O2  UNL     1       3.537  -0.270  -0.387  1.00  0.00           O  
HETATM   19  C15 UNL     1       4.238  -1.367  -0.871  1.00  0.00           C  
HETATM   20  H1  UNL     1      -2.519  -1.938  -2.903  1.00  0.00           H  
HETATM   21  H2  UNL     1      -2.878  -0.720  -1.669  1.00  0.00           H  
HETATM   22  H3  UNL     1      -1.617  -0.352  -2.983  1.00  0.00           H  
HETATM   23  H4  UNL     1      -0.001  -1.403  -1.882  1.00  0.00           H  
HETATM   24  H5  UNL     1      -1.033  -2.798  -1.516  1.00  0.00           H  
HETATM   25  H6  UNL     1      -2.233  -3.069   0.300  1.00  0.00           H  
HETATM   26  H7  UNL     1      -2.903  -2.397   2.615  1.00  0.00           H  
HETATM   27  H8  UNL     1      -2.214  -0.225   3.509  1.00  0.00           H  
HETATM   28  H9  UNL     1      -0.128   1.614   3.167  1.00  0.00           H  
HETATM   29  H10 UNL     1      -0.447   2.375   1.505  1.00  0.00           H  
HETATM   30  H11 UNL     1      -1.736   2.138   2.674  1.00  0.00           H  
HETATM   31  H12 UNL     1      -2.423   1.590  -1.630  1.00  0.00           H  
HETATM   32  H13 UNL     1      -2.339   2.437  -0.014  1.00  0.00           H  
HETATM   33  H14 UNL     1       1.996   1.659  -0.654  1.00  0.00           H  
HETATM   34  H15 UNL     1       1.611   0.157   1.987  1.00  0.00           H  
HETATM   35  H16 UNL     1       3.107   0.684   1.236  1.00  0.00           H  
HETATM   36  H17 UNL     1       1.985   1.954   1.694  1.00  0.00           H  
HETATM   37  H18 UNL     1       2.131  -0.443  -1.783  1.00  0.00           H  
HETATM   38  H19 UNL     1       1.824  -1.369  -0.196  1.00  0.00           H  
HETATM   39  H20 UNL     1       4.114  -1.482  -1.961  1.00  0.00           H  
HETATM   40  H21 UNL     1       3.928  -2.292  -0.334  1.00  0.00           H  
HETATM   41  H22 UNL     1       5.313  -1.210  -0.636  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3   23   24
CONECT    3    4    4    9
CONECT    4    5   25
CONECT    5    6    6   26
CONECT    6    7   27
CONECT    7    8    9    9
CONECT    8   28   29   30
CONECT    9   10
CONECT   10   11   15
CONECT   11   12   12   13
CONECT   13   14   31   32
CONECT   15   16   17   33
CONECT   16   34   35   36
CONECT   17   18   37   38
CONECT   18   19
CONECT   19   39   40   41
END

HMDB0257409
     RDKit          3D
S-Metolachlor
 41 41  0  0  0  0  0  0  0  0999 V2000
   -1.8440    2.6019   -0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3585    1.4401    0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8516    0.1788   -0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7046   -0.4054   -1.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4111   -1.5659   -1.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2427   -2.1871   -1.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3784   -1.6205   -0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8371   -2.4370   -0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6620   -0.4472    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2623    0.0512    1.0450 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649   -0.2696    2.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7026    0.2550    3.3217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1296   -1.0916    2.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1074   -1.9784    1.8053 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4746    0.7615    0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2935    2.2632    0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4955    0.2906   -0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0420    0.2326   -1.4087 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0411   -0.2283   -2.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3726    3.3907    0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1702    2.2033   -1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7295    3.0566   -0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033    1.6230    1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4582    1.4729    0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462    0.0802   -1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0631   -2.0222   -2.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9776   -3.0989   -2.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5394   -3.5143   -0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186   -2.2159    0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988   -2.4237   -1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6567   -1.8637    3.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8047   -0.5311    3.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9922    0.8412    1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0225    2.4501   -0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5685    2.6779    1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702    2.7648    0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0373   -0.6337    0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3398    1.0595   -0.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3685   -1.2476   -1.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5913   -0.2941   -3.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9410    0.3810   -2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 10 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
  9  3  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  8 28  1  0
  8 29  1  0
  8 30  1  0
 13 31  1  0
 13 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 19 39  1  0
 19 40  1  0
 19 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-chloro-N-(2-Ethyl-6-methylphenyl)-N-(2-methoxyethyl)acetamide	MeSH

Chemical Formula

C₁₅H₂₂ClNO₂

Average Molecular Weight

283.794

Monoisotopic Molecular Weight

283.13390666

IUPAC Name

2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide

Traditional Name

pennant

CAS Registry Number

Not Available

SMILES

CCC1=CC=CC(C)=C1N(C(C)COC)C(=O)CCl

InChI Identifier

InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3

InChI Key

WVQBLGZPHOPPFO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Anilides

Alternative Parents

Substituents

Anilide
Toluene
Chloroacetamide
Tertiary carboxylic acid amide
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 homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

organochlorine compound (CHEBI:83645 )
ether (CHEBI:83645 )
aromatic amide (CHEBI:83645 )
benzenes (CHEBI:83645 )
Anilide herbicides (C10953 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Membrane (HMDB: HMDB0254678)

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	3.37	ALOGPS
logP	3.45	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	16.75	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	6	ChemAxon
Refractivity	78.94 m³·mol⁻¹	ChemAxon
Polarizability	30.78 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]+	165.868	30932474
DeepCCS	[M-H]-	163.51	30932474
DeepCCS	[M-2H]-	196.396	30932474
DeepCCS	[M+Na]+	171.961	30932474
AllCCS	[M+H]+	166.1	32859911
AllCCS	[M+H-H2O]+	162.8	32859911
AllCCS	[M+NH4]+	169.2	32859911
AllCCS	[M+Na]+	170.0	32859911
AllCCS	[M-H]-	169.0	32859911
AllCCS	[M+Na-2H]-	169.6	32859911
AllCCS	[M+HCOO]-	170.3	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Metolachlor GC-MS (Non-derivatized) - 70eV, Positive	splash10-01wk-5940000000-c3f65558a884d7bf9fd8	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Metolachlor GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Metolachlor GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-03di-4930000000-cdbf95886bb067ce9152	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metolachlor 35V, Positive-QTOF	splash10-0udi-0090000000-2d374f885d1a6109e24a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metolachlor 90V, Positive-QTOF	splash10-001l-2900000000-8a4678702e7a9f5cd538	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metolachlor 75V, Positive-QTOF	splash10-001i-1900000000-161a41c5fd2b84bb21d4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metolachlor 60V, Positive-QTOF	splash10-0059-0900000000-589fa91d018b88f9d393	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metolachlor 75V, Positive-QTOF	splash10-003r-0900000000-2ac11e61492b556d9119	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metolachlor 35V, Positive-QTOF	splash10-0udi-0290000000-aa54f0476d5f09918243	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metolachlor 90V, Positive-QTOF	splash10-001i-1900000000-1cb6a6724359b6bec95a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metolachlor 90V, Positive-QTOF	splash10-001i-1900000000-2de05502bb8534243324	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metolachlor 40V, Positive-QTOF	splash10-0059-0900000000-01b5eafb30dc141972c0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metolachlor 30V, Positive-QTOF	splash10-0udi-0090000000-74bd73c1af133eca2e78	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metolachlor 45V, Positive-QTOF	splash10-0ufr-0970000000-af9622a02b7a06172f0f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metolachlor 45V, Positive-QTOF	splash10-0udi-0290000000-6bd0640f676b27d3176e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metolachlor 35V, Positive-QTOF	splash10-0udi-0090000000-36c4940c449348dd6c2c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metolachlor 35V, Positive-QTOF	splash10-0udi-0090000000-414611a313d676475360	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metolachlor 80V, Positive-QTOF	splash10-001i-0900000000-087659c6e1c01b3d6a35	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metolachlor 15V, Positive-QTOF	splash10-0udi-0090000000-3a4543121fac7d25c874	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metolachlor 50V, Positive-QTOF	splash10-00ls-0900000000-ae360a461bffd55fc4b0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metolachlor 60V, Positive-QTOF	splash10-0059-0900000000-4971327a97200cb9bbf4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Metolachlor 55V, Positive-QTOF	splash10-0fb9-0960000000-63bce8b05f8afb093ad7	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metolachlor 10V, Positive-QTOF	splash10-001i-0090000000-990f5cae6328996c00e9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metolachlor 20V, Positive-QTOF	splash10-00or-3890000000-6c585b25618b69fab1e1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metolachlor 40V, Positive-QTOF	splash10-00pi-2900000000-a8d042a0a4b152ff619e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metolachlor 10V, Negative-QTOF	splash10-001i-0090000000-87ebf1fda85f6c4172f2	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metolachlor 20V, Negative-QTOF	splash10-0089-3290000000-570385267185eea4f1b6	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metolachlor 40V, Negative-QTOF	splash10-03l0-7970000000-64f572896715f1d9a7ca	2016-08-04	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

4025

KEGG Compound ID

C10953

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Metolachlor

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

83645

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 Metolachlor (HMDB0254678)

MOL for HMDB0254678 (Metolachlor)

3D MOL for HMDB0254678 (Metolachlor)

3D SDF for HMDB0254678 (Metolachlor)

3D-SDF for HMDB0254678 (Metolachlor)

PDB for HMDB0254678 (Metolachlor)

3D PDB for HMDB0254678 (Metolachlor)

SMILES for HMDB0254678 (Metolachlor)

INCHI for HMDB0254678 (Metolachlor)

Structure for HMDB0254678 (Metolachlor)

3D Structure for HMDB0254678 (Metolachlor)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra