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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:03:47 UTC

Update Date

2021-09-26 22:57:51 UTC

HMDB ID

HMDB0247910

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Acetochlor

Description

Acetochlor 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 Acetochlor. This compound has been identified in human blood as reported by (PMID: 31557052 ). Acetochlor is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Acetochlor 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

HMDB0247910
     RDKit          3D
Acetochlor
 38 38  0  0  0  0  0  0  0  0999 V2000
    4.3161    0.8708    0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2814    0.9201    1.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483    0.0339    1.3461 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6294    0.3600    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5064   -0.5000   -0.1764 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7932   -1.6592   -0.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590   -1.9479   -1.3168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2954   -2.5921   -1.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3419   -3.9310   -2.3351 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8266   -0.1969    0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3471   -0.8648    1.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6190   -1.8936    2.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6404   -0.5743    1.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4210    0.3569    1.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8495    1.0027   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5679    0.7492   -0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9921    1.4643   -1.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1497    2.0896   -2.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2555    1.4082    0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6326   -0.1732    0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0222    1.3404   -0.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8372    1.9464    1.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7286    0.7465    2.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3207    0.3334   -0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    1.4182    0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9943   -1.9938   -2.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8802   -2.9824   -0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4570   -1.9285    1.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7595   -1.7394    3.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068   -2.8911    1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0552   -1.0940    2.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4276    0.5790    1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4323    1.7355   -0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3052    2.2793   -1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5167    0.7381   -2.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5517    2.9726   -1.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9596    1.3227   -2.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8572    2.2949   -3.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 16 10  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
  4 25  1  0
  8 26  1  0
  8 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 17 34  1  0
 17 35  1  0
 18 36  1  0
 18 37  1  0
 18 38  1  0
M  END


  Mrv0541 02241204312D          

 18 18  0  0  0  0            999 V2000
   -2.1434   -0.4125    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
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247910

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOCN(C(=O)CCl)C1=C(C)C=CC=C1CC

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

> <INCHI_KEY>
VTNQPKFIQCLBDU-UHFFFAOYSA-N

> <FORMULA>
C14H20ClNO2

> <MOLECULAR_WEIGHT>
269.767

> <EXACT_MASS>
269.118256596

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
29.174471910584316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
3.503710894333335

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.604140338003727

> <JCHEM_PKA_STRONGEST_BASIC>
-4.22698844391144

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
74.07510000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetochlor

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0247910
     RDKit          3D
Acetochlor
 38 38  0  0  0  0  0  0  0  0999 V2000
    4.3161    0.8708    0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2814    0.9201    1.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483    0.0339    1.3461 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6294    0.3600    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5064   -0.5000   -0.1764 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7932   -1.6592   -0.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590   -1.9479   -1.3168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2954   -2.5921   -1.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3419   -3.9310   -2.3351 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8266   -0.1969    0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3471   -0.8648    1.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6190   -1.8936    2.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6404   -0.5743    1.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4210    0.3569    1.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8495    1.0027   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5679    0.7492   -0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9921    1.4643   -1.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1497    2.0896   -2.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2555    1.4082    0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6326   -0.1732    0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0222    1.3404   -0.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8372    1.9464    1.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7286    0.7465    2.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3207    0.3334   -0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    1.4182    0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9943   -1.9938   -2.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8802   -2.9824   -0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4570   -1.9285    1.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7595   -1.7394    3.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068   -2.8911    1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0552   -1.0940    2.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4276    0.5790    1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4323    1.7355   -0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3052    2.2793   -1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5167    0.7381   -2.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5517    2.9726   -1.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9596    1.3227   -2.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8572    2.2949   -3.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 16 10  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
  4 25  1  0
  8 26  1  0
  8 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 17 34  1  0
 17 35  1  0
 18 36  1  0
 18 37  1  0
 18 38  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      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -1.334  -5.390   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    9 Cl   UNK     0       1.334  -2.310   0.000  0.00  0.00          Cl+0
HETATM   10  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8                                                            
CONECT   10    5   11   16                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   10   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0247910
HETATM    1  C1  UNL     1       4.316   0.871   0.518  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.281   0.920   1.589  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.248   0.034   1.346  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.629   0.360   0.170  1.00  0.00           C  
HETATM    5  N1  UNL     1       0.506  -0.500  -0.176  1.00  0.00           N  
HETATM    6  C4  UNL     1       0.793  -1.659  -0.956  1.00  0.00           C  
HETATM    7  O2  UNL     1       1.959  -1.948  -1.317  1.00  0.00           O  
HETATM    8  C5  UNL     1      -0.295  -2.592  -1.384  1.00  0.00           C  
HETATM    9 CL1  UNL     1       0.342  -3.931  -2.335  1.00  0.00          CL  
HETATM   10  C6  UNL     1      -0.827  -0.197   0.229  1.00  0.00           C  
HETATM   11  C7  UNL     1      -1.347  -0.865   1.316  1.00  0.00           C  
HETATM   12  C8  UNL     1      -0.619  -1.894   2.100  1.00  0.00           C  
HETATM   13  C9  UNL     1      -2.640  -0.574   1.718  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.421   0.357   1.069  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.850   1.003  -0.022  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.568   0.749  -0.461  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.992   1.464  -1.648  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.150   2.090  -2.435  1.00  0.00           C  
HETATM   19  H1  UNL     1       5.256   1.408   0.833  1.00  0.00           H  
HETATM   20  H2  UNL     1       4.633  -0.173   0.293  1.00  0.00           H  
HETATM   21  H3  UNL     1       4.022   1.340  -0.423  1.00  0.00           H  
HETATM   22  H4  UNL     1       2.837   1.946   1.584  1.00  0.00           H  
HETATM   23  H5  UNL     1       3.729   0.746   2.589  1.00  0.00           H  
HETATM   24  H6  UNL     1       2.321   0.333  -0.688  1.00  0.00           H  
HETATM   25  H7  UNL     1       1.226   1.418   0.205  1.00  0.00           H  
HETATM   26  H8  UNL     1      -0.994  -1.994  -2.027  1.00  0.00           H  
HETATM   27  H9  UNL     1      -0.880  -2.982  -0.549  1.00  0.00           H  
HETATM   28  H10 UNL     1       0.457  -1.929   1.917  1.00  0.00           H  
HETATM   29  H11 UNL     1      -0.759  -1.739   3.212  1.00  0.00           H  
HETATM   30  H12 UNL     1      -1.107  -2.891   1.907  1.00  0.00           H  
HETATM   31  H13 UNL     1      -3.055  -1.094   2.570  1.00  0.00           H  
HETATM   32  H14 UNL     1      -4.428   0.579   1.388  1.00  0.00           H  
HETATM   33  H15 UNL     1      -3.432   1.735  -0.549  1.00  0.00           H  
HETATM   34  H16 UNL     1      -0.305   2.279  -1.369  1.00  0.00           H  
HETATM   35  H17 UNL     1      -0.517   0.738  -2.339  1.00  0.00           H  
HETATM   36  H18 UNL     1      -2.552   2.973  -1.915  1.00  0.00           H  
HETATM   37  H19 UNL     1      -2.960   1.323  -2.484  1.00  0.00           H  
HETATM   38  H20 UNL     1      -1.857   2.295  -3.479  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3   22   23
CONECT    3    4
CONECT    4    5   24   25
CONECT    5    6   10
CONECT    6    7    7    8
CONECT    8    9   26   27
CONECT   10   11   11   16
CONECT   11   12   13
CONECT   12   28   29   30
CONECT   13   14   14   31
CONECT   14   15   32
CONECT   15   16   16   33
CONECT   16   17
CONECT   17   18   34   35
CONECT   18   36   37   38
END

HMDB0247910
     RDKit          3D
Acetochlor
 38 38  0  0  0  0  0  0  0  0999 V2000
    4.3161    0.8708    0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2814    0.9201    1.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483    0.0339    1.3461 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6294    0.3600    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5064   -0.5000   -0.1764 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7932   -1.6592   -0.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590   -1.9479   -1.3168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2954   -2.5921   -1.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3419   -3.9310   -2.3351 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8266   -0.1969    0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3471   -0.8648    1.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6190   -1.8936    2.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6404   -0.5743    1.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4210    0.3569    1.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8495    1.0027   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5679    0.7492   -0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9921    1.4643   -1.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1497    2.0896   -2.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2555    1.4082    0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6326   -0.1732    0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0222    1.3404   -0.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8372    1.9464    1.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7286    0.7465    2.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3207    0.3334   -0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    1.4182    0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9943   -1.9938   -2.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8802   -2.9824   -0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4570   -1.9285    1.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7595   -1.7394    3.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068   -2.8911    1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0552   -1.0940    2.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4276    0.5790    1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4323    1.7355   -0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3052    2.2793   -1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5167    0.7381   -2.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5517    2.9726   -1.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9596    1.3227   -2.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8572    2.2949   -3.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 16 10  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
  4 25  1  0
  8 26  1  0
  8 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 17 34  1  0
 17 35  1  0
 18 36  1  0
 18 37  1  0
 18 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Chloro-2'-methyl-6-ethyl-N-ethoxymethylacetanilide	ChEBI
2-Chloro-N-(ethoxymethyl)-6'-ethyl-O-acetotoluidide	ChEBI
2-Chloro-N-(ethoxymethyl)-6'-ethylacet-O-toluidide	ChEBI
Acetochlore	ChEBI

Chemical Formula

C₁₄H₂₀ClNO₂

Average Molecular Weight

269.767

Monoisotopic Molecular Weight

269.118256596

IUPAC Name

2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide

Traditional Name

acetochlor

CAS Registry Number

Not Available

SMILES

CCOCN(C(=O)CCl)C1=C(C)C=CC=C1CC

InChI Identifier

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

InChI Key

VTNQPKFIQCLBDU-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
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:2394 )
organochlorine compound (CHEBI:2394 )
aromatic amide (CHEBI:2394 )
Anilide herbicides (C10925 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Membrane (HMDB: HMDB0247910)

Process

Not Available

Role

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Fluorescent agent

herbicide (HMDB: HMDB0247910)

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	3.17	ALOGPS
logP	3.5	ChemAxon
logS	-3	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	74.08 m³·mol⁻¹	ChemAxon
Polarizability	29.17 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]+	162.611	30932474
DeepCCS	[M-H]-	160.253	30932474
DeepCCS	[M-2H]-	193.176	30932474
DeepCCS	[M+Na]+	168.705	30932474
AllCCS	[M+H]+	160.7	32859911
AllCCS	[M+H-H2O]+	157.2	32859911
AllCCS	[M+NH4]+	164.0	32859911
AllCCS	[M+Na]+	164.9	32859911
AllCCS	[M-H]-	164.2	32859911
AllCCS	[M+Na-2H]-	164.7	32859911
AllCCS	[M+HCOO]-	165.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Acetochlor	CCOCN(C(=O)CCl)C1=C(C)C=CC=C1CC	2771.4	Standard polar	33892256
Acetochlor	CCOCN(C(=O)CCl)C1=C(C)C=CC=C1CC	1870.8	Standard non polar	33892256
Acetochlor	CCOCN(C(=O)CCl)C1=C(C)C=CC=C1CC	1910.3	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 - Acetochlor GC-MS (Non-derivatized) - 70eV, Positive	splash10-003b-3920000000-c22ef10734da2c776f39	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetochlor GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-059t-5920000000-8ace8993410d6a38b5b6	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 - Acetochlor 15V, Positive-QTOF	splash10-000i-0190000000-0a6f1d9cbc656de4d15b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acetochlor 50V, Positive-QTOF	splash10-001i-0900000000-1637a3975e8ee851f8ea	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acetochlor 30V, Positive-QTOF	splash10-08fs-2790000000-b1f32a3aac32fadd4eed	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acetochlor 45V, Positive-QTOF	splash10-0a4i-0910000000-e12577305d2e58a006eb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acetochlor 40V, Positive-QTOF	splash10-001j-0900000000-d00c2fc6c7d3fb7e76cb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acetochlor 90V, Positive-QTOF	splash10-001i-0900000000-1ac28e432f1e04ac834a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acetochlor 15V, Positive-QTOF	splash10-00di-0090000000-629bb42c37612561b416	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acetochlor 30V, Positive-QTOF	splash10-0002-0900000000-967beaa3abba53436553	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acetochlor 10V, Positive-QTOF	splash10-00di-0190000000-1e163b7011316a3ef564	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acetochlor 20V, Positive-QTOF	splash10-006t-0960000000-0c15999088446e8f0b23	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acetochlor 90V, Positive-QTOF	splash10-054n-9800000000-e4258e37539b6195fbf1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acetochlor 30V, Positive-QTOF	splash10-08fs-2790000000-42d8886b94cdd920f709	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acetochlor 75V, Positive-QTOF	splash10-0a59-0900000000-b5f150c9e23b6ebdce64	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acetochlor 90V, Positive-QTOF	splash10-0a59-1900000000-4e0c10479c20fed3e39f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acetochlor 15V, Positive-QTOF	splash10-00di-1190000000-3a60715691daa10a2c72	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acetochlor 90V, Positive-QTOF	splash10-001i-0900000000-bc7b062701444d65969d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acetochlor 75V, Positive-QTOF	splash10-001j-0900000000-9e5efbd30c4dc4940a23	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acetochlor 60V, Positive-QTOF	splash10-0002-0900000000-534ee582bcfce096fe67	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acetochlor 75V, Positive-QTOF	splash10-001j-0900000000-de5b03fbfa9f4c5deffd	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetochlor 10V, Positive-QTOF	splash10-00di-0190000000-9cecf237e747e9bdcd34	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetochlor 20V, Positive-QTOF	splash10-0234-2970000000-b2728e1ae2900b7786e8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetochlor 40V, Positive-QTOF	splash10-015a-2900000000-c2b061cfbac496a2b570	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetochlor 10V, Negative-QTOF	splash10-014i-2190000000-586c909a6aff3ca46e86	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetochlor 20V, Negative-QTOF	splash10-03k9-3960000000-42b469eab8f7c3f270ab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetochlor 40V, Negative-QTOF	splash10-03e9-5920000000-071a15129e1c3e9494c8	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

1911

KEGG Compound ID

C10925

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Acetochlor

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

2394

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1313671

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 Acetochlor (HMDB0247910)

MOL for HMDB0247910 (Acetochlor)

3D MOL for HMDB0247910 (Acetochlor)

3D SDF for HMDB0247910 (Acetochlor)

3D-SDF for HMDB0247910 (Acetochlor)

PDB for HMDB0247910 (Acetochlor)

3D PDB for HMDB0247910 (Acetochlor)

SMILES for HMDB0247910 (Acetochlor)

INCHI for HMDB0247910 (Acetochlor)

Structure for HMDB0247910 (Acetochlor)

3D Structure for HMDB0247910 (Acetochlor)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra