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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:45:20 UTC

Update Date

2022-03-07 02:53:06 UTC

HMDB ID

HMDB0031766

Secondary Accession Numbers

HMDB31766

Metabolite Identification

Common Name

Alachlor

Description

Alachlor, also known as alatox or lasso, 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 very few articles have been published on Alachlor.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0031766
     RDKit          3D
Alachlor
 38 38  0  0  0  0  0  0  0  0999 V2000
   -0.8212    2.7783   -1.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1239    1.4314   -1.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4753    0.4776   -0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466    0.1792   -0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3148   -0.7134    0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4285   -1.3272    1.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0756   -1.0304    1.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1569   -1.7260    2.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722   -2.9150    1.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5757   -0.1246    0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8110    0.1603    0.1314 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7390   -0.4009   -0.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9918    0.3688   -1.9357 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8829   -0.2594   -2.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349    0.9878    1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6921    1.1111    1.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7687    1.7287    2.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9745    1.6668    2.2040 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0864    2.8539   -0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4965    3.4960   -1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7794    3.1944   -0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3981    1.0539   -2.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0518    1.5905   -2.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5786    0.6572   -1.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3975   -0.9300    0.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8156   -2.0287    1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7038   -1.1167    2.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6754   -2.1048    2.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4194   -2.6934    0.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2167   -3.3903    0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6956   -3.7306    2.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2442   -1.3855   -1.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6796   -0.7150   -0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0706    0.3900   -3.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5121   -1.2597   -3.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8632   -0.4668   -2.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785    2.8144    2.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2297    1.3782    3.1298 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
  8  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 11 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 10  3  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
  9 31  1  0
 12 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 17 37  1  0
 17 38  1  0
M  END


  Mrv1652305271900022D          

 18 18  0  0  0  0            999 V2000
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
 11  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12  5  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 13  2  0  0  0  0
 18  3  1  0  0  0  0
 18 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031766

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3

> <INCHI_KEY>
XCSGPAVHZFQHGE-UHFFFAOYSA-N

> <FORMULA>
C14H20ClNO2

> <MOLECULAR_WEIGHT>
269.767

> <EXACT_MASS>
269.118256596

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
29.022504831603776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
3.5914716046666673

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.603388443469054

> <JCHEM_PKA_STRONGEST_BASIC>
-4.207215846820319

> <JCHEM_POLAR_SURFACE_AREA>
29.540000000000003

> <JCHEM_REFRACTIVITY>
73.9275

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
LAZO

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0031766
     RDKit          3D
Alachlor
 38 38  0  0  0  0  0  0  0  0999 V2000
   -0.8212    2.7783   -1.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1239    1.4314   -1.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4753    0.4776   -0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466    0.1792   -0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3148   -0.7134    0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4285   -1.3272    1.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0756   -1.0304    1.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1569   -1.7260    2.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722   -2.9150    1.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5757   -0.1246    0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8110    0.1603    0.1314 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7390   -0.4009   -0.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9918    0.3688   -1.9357 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8829   -0.2594   -2.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349    0.9878    1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6921    1.1111    1.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7687    1.7287    2.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9745    1.6668    2.2040 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0864    2.8539   -0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4965    3.4960   -1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7794    3.1944   -0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3981    1.0539   -2.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0518    1.5905   -2.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5786    0.6572   -1.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3975   -0.9300    0.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8156   -2.0287    1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7038   -1.1167    2.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6754   -2.1048    2.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4194   -2.6934    0.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2167   -3.3903    0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6956   -3.7306    2.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2442   -1.3855   -1.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6796   -0.7150   -0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0706    0.3900   -3.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5121   -1.2597   -3.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8632   -0.4668   -2.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785    2.8144    2.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2297    1.3782    3.1298 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
  8  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 11 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 10  3  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
  9 31  1  0
 12 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 17 37  1  0
 17 38  1  0
M  END

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   15 Cl   UNK     0       5.335   1.540   0.000  0.00  0.00          Cl+0
HETATM   16  N   UNK     0       8.002   4.620   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3   18                                                            
CONECT    4    1   11                                                       
CONECT    5    2   12                                                       
CONECT    6    7    8                                                       
CONECT    7    6   11                                                       
CONECT    8    6   12                                                       
CONECT    9   13   15                                                       
CONECT   10   16   18                                                       
CONECT   11    4    7   14                                                  
CONECT   12    5    8   14                                                  
CONECT   13    9   16   17                                                  
CONECT   14   11   12   16                                                  
CONECT   15    9                                                            
CONECT   16   10   13   14                                                  
CONECT   17   13                                                            
CONECT   18    3   10                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0031766
HETATM    1  C1  UNL     1      -0.821   2.778  -1.155  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.124   1.431  -1.708  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.475   0.478  -0.657  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.847   0.179  -0.553  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.315  -0.713   0.377  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.429  -1.327   1.221  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.076  -1.030   1.116  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.157  -1.726   2.013  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.472  -2.915   1.323  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.576  -0.125   0.178  1.00  0.00           C  
HETATM   11  N1  UNL     1       0.811   0.160   0.131  1.00  0.00           N  
HETATM   12  C11 UNL     1       1.739  -0.401  -0.847  1.00  0.00           C  
HETATM   13  O1  UNL     1       1.992   0.369  -1.936  1.00  0.00           O  
HETATM   14  C12 UNL     1       2.883  -0.259  -2.763  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.435   0.988   1.098  1.00  0.00           C  
HETATM   16  O2  UNL     1       2.692   1.111   1.047  1.00  0.00           O  
HETATM   17  C14 UNL     1       0.769   1.729   2.166  1.00  0.00           C  
HETATM   18 CL1  UNL     1      -0.975   1.667   2.204  1.00  0.00          CL  
HETATM   19  H1  UNL     1      -0.086   2.854  -0.370  1.00  0.00           H  
HETATM   20  H2  UNL     1      -0.496   3.496  -1.966  1.00  0.00           H  
HETATM   21  H3  UNL     1      -1.779   3.194  -0.746  1.00  0.00           H  
HETATM   22  H4  UNL     1      -0.398   1.054  -2.461  1.00  0.00           H  
HETATM   23  H5  UNL     1      -2.052   1.591  -2.359  1.00  0.00           H  
HETATM   24  H6  UNL     1      -3.579   0.657  -1.215  1.00  0.00           H  
HETATM   25  H7  UNL     1      -4.398  -0.930   0.440  1.00  0.00           H  
HETATM   26  H8  UNL     1      -2.816  -2.029   1.946  1.00  0.00           H  
HETATM   27  H9  UNL     1       0.704  -1.117   2.378  1.00  0.00           H  
HETATM   28  H10 UNL     1      -0.675  -2.105   2.938  1.00  0.00           H  
HETATM   29  H11 UNL     1       1.419  -2.693   0.813  1.00  0.00           H  
HETATM   30  H12 UNL     1      -0.217  -3.390   0.593  1.00  0.00           H  
HETATM   31  H13 UNL     1       0.696  -3.731   2.084  1.00  0.00           H  
HETATM   32  H14 UNL     1       1.244  -1.386  -1.132  1.00  0.00           H  
HETATM   33  H15 UNL     1       2.680  -0.715  -0.372  1.00  0.00           H  
HETATM   34  H16 UNL     1       3.071   0.390  -3.650  1.00  0.00           H  
HETATM   35  H17 UNL     1       2.512  -1.260  -3.121  1.00  0.00           H  
HETATM   36  H18 UNL     1       3.863  -0.467  -2.275  1.00  0.00           H  
HETATM   37  H19 UNL     1       1.078   2.814   2.092  1.00  0.00           H  
HETATM   38  H20 UNL     1       1.230   1.378   3.130  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3   22   23
CONECT    3    4    4   10
CONECT    4    5   24
CONECT    5    6    6   25
CONECT    6    7   26
CONECT    7    8   10   10
CONECT    8    9   27   28
CONECT    9   29   30   31
CONECT   10   11
CONECT   11   12   15
CONECT   12   13   32   33
CONECT   13   14
CONECT   14   34   35   36
CONECT   15   16   16   17
CONECT   17   18   37   38
END

HMDB0031766
     RDKit          3D
Alachlor
 38 38  0  0  0  0  0  0  0  0999 V2000
   -0.8212    2.7783   -1.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1239    1.4314   -1.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4753    0.4776   -0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466    0.1792   -0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3148   -0.7134    0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4285   -1.3272    1.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0756   -1.0304    1.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1569   -1.7260    2.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722   -2.9150    1.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5757   -0.1246    0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8110    0.1603    0.1314 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7390   -0.4009   -0.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9918    0.3688   -1.9357 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8829   -0.2594   -2.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349    0.9878    1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6921    1.1111    1.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7687    1.7287    2.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9745    1.6668    2.2040 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0864    2.8539   -0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4965    3.4960   -1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7794    3.1944   -0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3981    1.0539   -2.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0518    1.5905   -2.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5786    0.6572   -1.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3975   -0.9300    0.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8156   -2.0287    1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7038   -1.1167    2.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6754   -2.1048    2.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4194   -2.6934    0.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2167   -3.3903    0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6956   -3.7306    2.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2442   -1.3855   -1.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6796   -0.7150   -0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0706    0.3900   -3.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5121   -1.2597   -3.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8632   -0.4668   -2.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785    2.8144    2.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2297    1.3782    3.1298 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
  8  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 11 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 10  3  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
  9 31  1  0
 12 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 17 37  1  0
 17 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Chloro-2',6'-diethyl-N-(methoxymethyl)acetanilide	ChEBI
Alachlore	ChEBI
Chloressigsaeure-N-(methoxymethyl)-2,6-diaethylanilid	ChEBI
2-Chloro-2',6'-diethyl-N-(methoxymethyl)-acetanilde	HMDB
2-Chloro-2',6'-diethyl-N-(methoxymethyl)-acetanilide	HMDB
2-Chloro-N-(2,6-diethyl)phenyl-N-methoxymethylacetamide	HMDB
2-Chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide	HMDB
2-Chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide, 9ci	HMDB
Alachlor (pesticides mixture)	HMDB
Alachlor technical	HMDB
Alachlor technical (90% or more)	HMDB
Alachlor-atrazine	HMDB
Alagan	HMDB
Alanex	HMDB
Alanox	HMDB
Alapaz	HMDB
Alatox	HMDB
Alatox 480	HMDB
Alazine	HMDB
Alochlor	HMDB
alpha-Chloro-2',6'-diethyl-N-methoxymethylacetanilide	HMDB
Bullet	HMDB
Chimiclor	HMDB
Lasagrin	HMDB
Lasso	HMDB
Lasso micro-tech	HMDB
LAZO	HMDB
Metachlor	HMDB
Methachlor	HMDB
N-(Methoxymethyl)-2,6-diethylchloroacetanilide	HMDB
Nitala	HMDB
Pillarzo	HMDB
Ralchlor	HMDB
Satochlor	HMDB

Chemical Formula

C₁₄H₂₀ClNO₂

Average Molecular Weight

269.767

Monoisotopic Molecular Weight

269.118256596

IUPAC Name

2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide

Traditional Name

LAZO

CAS Registry Number

15972-60-8

SMILES

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

InChI Identifier

InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3

InChI Key

XCSGPAVHZFQHGE-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
Tertiary carboxylic acid amide
Chloroacetamide
Carboxamide group
Carboxylic acid derivative
Alkyl chloride
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Alkyl halide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

monocarboxylic acid amide (CHEBI:2533 )
organochlorine compound (CHEBI:2533 )
aromatic amide (CHEBI:2533 )
Anilide herbicides (C10928 )

Ontology

Physiological effect

Health effect

Nervous system disorder

Headache (HMDB: HMDB0031766)

Digestive system disorder

Gastrointestinal disorder

Nausea (HMDB: HMDB0031766)

Dizziness (HMDB: HMDB0031766)

Disposition

Biological location

Cell membrane (HMDB: HMDB0031766)

Cellular substructure

Membrane (HMDB: HMDB0031766)

Route of exposure

Parenteral

Dermal (HMDB: HMDB0031766)

Enteral

Ingestion (HMDB: HMDB0031766)

Source

Endogenous

Endogenous (HMDB: HMDB0031766)

Exogenous

Food

Food (HMDB: HMDB0031766)

Synthetic

Synthetic (HMDB: HMDB0031766)

Process

Naturally occurring process

Biological process

Biochemical pathway

Asthma (HMDB: HMDB0031766)

Role

Environmental role

Air pollutant (HMDB: HMDB0031766)

Industrial application

Agriculture

Pesticide

Herbicide (HMDB: HMDB0031766)

Manufacturing industry

Material processing agent

Coloring agent

Fluorescent agent

herbicide (HMDB: HMDB0031766)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	39.5 - 41.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.24 mg/mL at 25 °C	Not Available
LogP	3.52	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.21 g/L	ALOGPS
logP	3.02	ALOGPS
logP	3.59	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	16.6	ChemAxon
pKa (Strongest Basic)	-4.2	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	73.93 m³·mol⁻¹	ChemAxon
Polarizability	29.02 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]+	164.945	30932474
DeepCCS	[M-H]-	162.588	30932474
DeepCCS	[M-2H]-	195.526	30932474
DeepCCS	[M+Na]+	171.039	30932474
AllCCS	[M+H]+	161.3	32859911
AllCCS	[M+H-H2O]+	157.8	32859911
AllCCS	[M+NH4]+	164.6	32859911
AllCCS	[M+Na]+	165.5	32859911
AllCCS	[M-H]-	164.5	32859911
AllCCS	[M+Na-2H]-	165.1	32859911
AllCCS	[M+HCOO]-	165.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Alachlor	CCC1=CC=CC(CC)=C1N(COC)C(=O)CCl	2818.4	Standard polar	33892256
Alachlor	CCC1=CC=CC(CC)=C1N(COC)C(=O)CCl	1874.5	Standard non polar	33892256
Alachlor	CCC1=CC=CC(CC)=C1N(COC)C(=O)CCl	1895.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Alachlor GC-EI-Q (Non-derivatized)	splash10-01ot-4910000000-ff5ad7c7837234075e25	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Alachlor GC-EI-Q (Non-derivatized)	splash10-01ot-4910000000-ff5ad7c7837234075e25	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alachlor GC-MS (Non-derivatized) - 70eV, Positive	splash10-002e-2920000000-dc1318cf39b8cbc3d666	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alachlor GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0002-8920000000-d26b3a61eea50f146512	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 - Alachlor LC-ESI-QTOF , positive-QTOF	splash10-000i-0090000000-76b89888ca7d0dff5c1f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alachlor LC-ESI-QTOF , positive-QTOF	splash10-03dr-0980000000-72e2d13ea4c43a94533e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alachlor LC-ESI-QTOF , positive-QTOF	splash10-03di-0900000000-5c144b05f6018cf50939	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alachlor LC-ESI-QTOF , positive-QTOF	splash10-000t-0900000000-56b06a1a995b2c236499	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alachlor LC-ESI-QTOF , positive-QTOF	splash10-001j-0900000000-b98598f80d6ddd013591	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alachlor LC-ESI-ITFT , positive-QTOF	splash10-000i-0090000000-e48533a29dd990b17755	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alachlor LC-ESI-ITFT , positive-QTOF	splash10-0079-0090000000-be0d02d4b380f4f063df	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alachlor LC-ESI-ITFT , positive-QTOF	splash10-000i-0290000000-d7e61817ec9dfb84134e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alachlor LC-ESI-ITFT , positive-QTOF	splash10-03di-0930000000-85d33b07118012dc094f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alachlor LC-ESI-ITFT , positive-QTOF	splash10-03di-0900000000-b439203d9ae3a2a94832	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alachlor LC-ESI-ITFT , positive-QTOF	splash10-01ot-0900000000-1600624b1a228581c9a0	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alachlor LC-ESI-ITFT , positive-QTOF	splash10-000t-0900000000-3b284f85190209d4389b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alachlor LC-ESI-ITFT , positive-QTOF	splash10-0079-0090000000-80bab76e1cf9264266b6	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alachlor LC-ESI-ITFT , positive-QTOF	splash10-000i-0290000000-2f3b95987691a2f9a12c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alachlor LC-ESI-ITFT , positive-QTOF	splash10-03di-0940000000-5490cf74e6d00907000a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alachlor LC-ESI-ITFT , positive-QTOF	splash10-03di-0900000000-94c892fa0e45237f0550	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alachlor LC-ESI-ITFT , positive-QTOF	splash10-01ot-0900000000-0782fe7afd5462ce19df	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alachlor LC-ESI-ITFT , positive-QTOF	splash10-000t-0900000000-b2dc4713e5954edf161b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alachlor LC-ESI-ITFT , positive-QTOF	splash10-000i-0090000000-b8b7a2656098ef9720bb	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alachlor 10V, Positive-QTOF	splash10-00di-0190000000-36c0adeceb429e1c87f0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alachlor 20V, Positive-QTOF	splash10-03ki-1970000000-00709cc03ab9293da23a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alachlor 40V, Positive-QTOF	splash10-003r-2900000000-18c9f8b1a32719243006	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alachlor 10V, Negative-QTOF	splash10-014i-0190000000-0bfaa7611ca17634a1a7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alachlor 20V, Negative-QTOF	splash10-030c-3980000000-9c1c38c1a30035de4c0f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alachlor 40V, Negative-QTOF	splash10-076s-5910000000-d53d48694591a95583f2	2016-08-03	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB008439

KNApSAcK ID

Not Available

Chemspider ID

1994

KEGG Compound ID

C10928

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Alachlor

METLIN ID

Not Available

PubChem Compound

2078

PDB ID

Not Available

ChEBI ID

2533

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Alachlor (HMDB0031766)

MOL for HMDB0031766 (Alachlor)

3D MOL for HMDB0031766 (Alachlor)

3D SDF for HMDB0031766 (Alachlor)

3D-SDF for HMDB0031766 (Alachlor)

PDB for HMDB0031766 (Alachlor)

3D PDB for HMDB0031766 (Alachlor)

SMILES for HMDB0031766 (Alachlor)

INCHI for HMDB0031766 (Alachlor)

Structure for HMDB0031766 (Alachlor)

3D Structure for HMDB0031766 (Alachlor)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra