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Showing metabocard for Mecoprop (HMDB0254398)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 13:40:39 UTC
Update Date2021-09-26 23:08:22 UTC
HMDB IDHMDB0254398
Secondary Accession NumbersNone
Metabolite Identification
Common NameMecoprop
DescriptionMethylchlorophenoxypropionic acid, also known as 4-chloro-2-methylphenoxy-a-propionate or 2-(4-chloro-2-tolyloxy)propionic acid, belongs to the class of organic compounds known as 2-phenoxypropionic acids. These are aromatic compounds hat contain a phenol ether attached to the C2-atom of a phenylpropionic acid. The affinity for the Ah receptor depends on the structure of the specific CDD. The major routes of excretion of CDDs are the bile and the feces, though smaller amounts are excreted in the urine and via lactation. Methylchlorophenoxypropionic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). Methylchlorophenoxypropionic acid is formally rated as a possible carcinogen (by IARC 2B) and is also a potentially toxic compound. Mecoprop, or methylchlorophenoxypropionic acid (MCPP), is a common general use herbicide found in many household weed killers and weed-and-feed type lawn fertilizers. 2,3,7,8-Tetrachlorodibenzo-p-dioxin is also a known human carcinogen. The change in gene expression may result from the direct interaction of the Ah receptor and its heterodimer-forming partner, the aryl hydrocarbon receptor nuclear translocator, with gene regulatory elements or the initiation of a phosphorylation/dephosphorylation cascade that subsequently activates other transcription factors. CDDs are very slowly metabolized by the microsomal monooxygenase system to polar metabolites that can undergo conjugation with glucuronic acid and glutathione. It is primarily used to control broadleaf weeds. This compound has been identified in human blood as reported by (PMID: 31557052 ). Mecoprop is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Mecoprop 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0254398 (Mecoprop)


  Mrv0541 02241204062D          

 14 14  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
Download

3D MOL for HMDB0254398 (Mecoprop)

HMDB0254398
     RDKit          3D
Mecoprop
 25 25  0  0  0  0  0  0  0  0999 V2000
   -1.7663   -1.3880    1.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -0.2620    0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0186    0.2972   -0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0040    1.3422   -0.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5047    2.0635   -1.4750 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8065    1.8164   -1.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5847    1.2642   -1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6012    0.2193   -0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5279   -0.4059    0.3027 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8452   -0.1107   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288   -1.3264   -0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6697    0.2828    1.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425    0.3162    2.2819 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9941    0.6145    1.0212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0300   -1.2183    2.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7893   -1.4891    1.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5805   -2.3661    0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9441   -0.1023    0.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8016    2.6286   -2.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3455    1.6493   -1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9358    0.7204   -0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9241   -1.4093   -1.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2408   -2.2311   -0.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5101   -1.1676   -0.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6879    0.2621    1.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  8  2  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  6 19  1  0
  7 20  1  0
 10 21  1  0
 11 22  1  0
 11 23  1  0
 11 24  1  0
 14 25  1  0
M  END
Download

3D SDF for HMDB0254398 (Mecoprop)


  Mrv0541 02241204062D          

 14 14  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254398

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(OC1=CC=C(Cl)C=C1C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)

> <INCHI_KEY>
WNTGYJSOUMFZEP-UHFFFAOYSA-N

> <FORMULA>
C10H11ClO3

> <MOLECULAR_WEIGHT>
214.646

> <EXACT_MASS>
214.039671925

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.78006669805961

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-chloro-2-methylphenoxy)propanoic acid

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
2.9797881666666663

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.465225835748273

> <JCHEM_PKA_STRONGEST_BASIC>
-4.901555789130794

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
52.94570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mecoprop

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0254398 (Mecoprop)

HMDB0254398
     RDKit          3D
Mecoprop
 25 25  0  0  0  0  0  0  0  0999 V2000
   -1.7663   -1.3880    1.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -0.2620    0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0186    0.2972   -0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0040    1.3422   -0.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5047    2.0635   -1.4750 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8065    1.8164   -1.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5847    1.2642   -1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6012    0.2193   -0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5279   -0.4059    0.3027 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8452   -0.1107   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288   -1.3264   -0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6697    0.2828    1.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425    0.3162    2.2819 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9941    0.6145    1.0212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0300   -1.2183    2.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7893   -1.4891    1.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5805   -2.3661    0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9441   -0.1023    0.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8016    2.6286   -2.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3455    1.6493   -1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9358    0.7204   -0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9241   -1.4093   -1.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2408   -2.2311   -0.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5101   -1.1676   -0.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6879    0.2621    1.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  8  2  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  6 19  1  0
  7 20  1  0
 10 21  1  0
 11 22  1  0
 11 23  1  0
 11 24  1  0
 14 25  1  0
M  END
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PDB for HMDB0254398 (Mecoprop)

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       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8 Cl   UNK     0      -1.334  -0.770   0.000  0.00  0.00          Cl+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9    4   11                                                  
CONECT   11   10                                                            
CONECT   12    2   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0254398 (Mecoprop)

COMPND    HMDB0254398
HETATM    1  C1  UNL     1      -1.766  -1.388   1.302  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.821  -0.262   0.339  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.019   0.297  -0.060  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.004   1.342  -0.958  1.00  0.00           C  
HETATM    5 CL1  UNL     1      -4.505   2.064  -1.475  1.00  0.00          CL  
HETATM    6  C5  UNL     1      -1.807   1.816  -1.446  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.585   1.264  -1.055  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.601   0.219  -0.157  1.00  0.00           C  
HETATM    9  O1  UNL     1       0.528  -0.406   0.303  1.00  0.00           O  
HETATM   10  C8  UNL     1       1.845  -0.111  -0.040  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.429  -1.326  -0.734  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.670   0.283   1.135  1.00  0.00           C  
HETATM   13  O2  UNL     1       2.142   0.316   2.282  1.00  0.00           O  
HETATM   14  O3  UNL     1       3.994   0.614   1.021  1.00  0.00           O  
HETATM   15  H1  UNL     1      -1.030  -1.218   2.115  1.00  0.00           H  
HETATM   16  H2  UNL     1      -2.789  -1.489   1.760  1.00  0.00           H  
HETATM   17  H3  UNL     1      -1.580  -2.366   0.793  1.00  0.00           H  
HETATM   18  H4  UNL     1      -3.944  -0.102   0.346  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.802   2.629  -2.144  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.346   1.649  -1.449  1.00  0.00           H  
HETATM   21  H7  UNL     1       1.936   0.720  -0.760  1.00  0.00           H  
HETATM   22  H8  UNL     1       1.924  -1.409  -1.717  1.00  0.00           H  
HETATM   23  H9  UNL     1       2.241  -2.231  -0.135  1.00  0.00           H  
HETATM   24  H10 UNL     1       3.510  -1.168  -0.943  1.00  0.00           H  
HETATM   25  H11 UNL     1       4.688   0.262   1.678  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3    8
CONECT    3    4   18
CONECT    4    5    6    6
CONECT    6    7   19
CONECT    7    8    8   20
CONECT    8    9
CONECT    9   10
CONECT   10   11   12   21
CONECT   11   22   23   24
CONECT   12   13   13   14
CONECT   14   25
END
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SMILES for HMDB0254398 (Mecoprop)

CC(OC1=CC=C(Cl)C=C1C)C(O)=O
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INCHI for HMDB0254398 (Mecoprop)

InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-(4-Chloro-2-methylphenoxy)propionic acidChEBI
2-(4-Chloro-2-tolyloxy)propionic acidChEBI
2-(p-Chloro-O-tolyloxy)propionic acidChEBI
4-Chloro-2-methylphenoxy-alpha-propionic acidChEBI
MecopropChEBI
O-(4-Chloro-2-methylphenyl)lactic acidChEBI
2-(4-Chloro-2-methylphenoxy)propionateGenerator
2-(4-Chloro-2-tolyloxy)propionateGenerator
2-(p-Chloro-O-tolyloxy)propionateGenerator
4-Chloro-2-methylphenoxy-a-propionateGenerator
4-Chloro-2-methylphenoxy-a-propionic acidGenerator
4-Chloro-2-methylphenoxy-alpha-propionateGenerator
4-Chloro-2-methylphenoxy-α-propionateGenerator
4-Chloro-2-methylphenoxy-α-propionic acidGenerator
O-(4-Chloro-2-methylphenyl)lactateGenerator
MethylchlorophenoxypropionateGenerator
Mecoprop, potassium saltMeSH
Mecoprop, potassium salt, (+-)-isomerMeSH
Mecoprop, sodium salt, (+-)-isomerMeSH
Mecoprop, (R)-isomerMeSH
Mecoprop, ammonium saltMeSH
2-Methyl-4-chlorophenoxypropionic acidMeSH
Mecoprop, (+-)-isomerMeSH
Mecoprop, (S)-isomerMeSH
Mecoprop, sodium saltMeSH
Chemical FormulaC10H11ClO3
Average Molecular Weight214.646
Monoisotopic Molecular Weight214.039671925
IUPAC Name2-(4-chloro-2-methylphenoxy)propanoic acid
Traditional Namemecoprop
CAS Registry NumberNot Available
SMILES
CC(OC1=CC=C(Cl)C=C1C)C(O)=O
InChI Identifier
InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)
InChI KeyWNTGYJSOUMFZEP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2-phenoxypropionic acids. These are aromatic compounds hat contain a phenol ether attached to the C2-atom of a phenylpropionic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub Class2-phenoxypropionic acids
Direct Parent2-phenoxypropionic acids
Alternative Parents
Substituents
  • 2-phenoxypropionic acid
  • Phenoxyacetate
  • Phenoxy compound
  • Phenol ether
  • Alkyl aryl ether
  • Toluene
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Carboxylic acid derivative
  • Carboxylic acid
  • Ether
  • Monocarboxylic acid or derivatives
  • Organooxygen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • Organochloride
  • Hydrocarbon derivative
  • Organohalogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.87ALOGPS
logP2.98ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)3.47ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity52.95 m³·mol⁻¹ChemAxon
Polarizability20.78 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+140.23630932474
DeepCCS[M-H]-136.63630932474
DeepCCS[M-2H]-173.88230932474
DeepCCS[M+Na]+149.4230932474
AllCCS[M+H]+145.132859911
AllCCS[M+H-H2O]+141.232859911
AllCCS[M+NH4]+148.832859911
AllCCS[M+Na]+149.832859911
AllCCS[M-H]-144.132859911
AllCCS[M+Na-2H]-144.832859911
AllCCS[M+HCOO]-145.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202215.3301 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.19 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2006.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid501.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid180.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid331.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid218.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid634.4 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid637.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)147.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1256.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid530.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1479.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid429.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid448.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate452.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA273.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water28.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
MecopropCC(OC1=CC=C(Cl)C=C1C)C(O)=O2800.4Standard polar33892256
MecopropCC(OC1=CC=C(Cl)C=C1C)C(O)=O1688.7Standard non polar33892256
MecopropCC(OC1=CC=C(Cl)C=C1C)C(O)=O1696.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Mecoprop GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-1900000000-ac5895b5fc793274272e2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mecoprop GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mecoprop GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mecoprop GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0006-4910000000-7bdfa1d9086c4836e0532014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Mecoprop 90V, Negative-QTOFsplash10-0006-0900000000-11480ccdc682acf643a42021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Mecoprop 35V, Negative-QTOFsplash10-0006-0900000000-35ac6c6fa42b085bff762021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Mecoprop 30V, Negative-QTOFsplash10-0006-0900000000-a5fe008b371ac3a090682021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Mecoprop 15V, Negative-QTOFsplash10-01ox-0940000000-d67151b96f4db9b5c8fe2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Mecoprop 35V, Negative-QTOFsplash10-0006-0900000000-7c2c26ebad0bbc389d732021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Mecoprop 75V, Negative-QTOFsplash10-0006-0900000000-78fe325c97eeb615bb6d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Mecoprop 35V, Negative-QTOFsplash10-0006-0900000000-d1d892cf06b30e189f202021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Mecoprop 90V, Negative-QTOFsplash10-0006-0900000000-f13d6ff14498342f7f7f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Mecoprop 75V, Negative-QTOFsplash10-0006-0900000000-cc43b19d54523b6fdb912021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Mecoprop 15V, Negative-QTOFsplash10-01ox-0940000000-1991429b9e6b1d34daf32021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Mecoprop 30V, Negative-QTOFsplash10-0006-0900000000-bb036567f924f1bfd16f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Mecoprop 45V, Negative-QTOFsplash10-0006-0900000000-3ea2459793789ac2ab762021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Mecoprop 45V, Negative-QTOFsplash10-0006-0900000000-4075a19636afe9c55f702021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Mecoprop 60V, Negative-QTOFsplash10-0006-0900000000-ff229e048896cb82eea82021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mecoprop 10V, Positive-QTOFsplash10-014i-1980000000-8c7b5fb29aab1f034b322016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mecoprop 20V, Positive-QTOFsplash10-00kf-2910000000-832e0bf62c4c2e533d5d2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mecoprop 40V, Positive-QTOFsplash10-01ox-3900000000-5181e68db5f5e77a3c052016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mecoprop 10V, Negative-QTOFsplash10-03di-0290000000-8bd0d82fa7cbbb521f182016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mecoprop 20V, Negative-QTOFsplash10-01ox-0930000000-d64f57906ccd7632a3222016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mecoprop 40V, Negative-QTOFsplash10-052f-1900000000-32d683cd7014a51a83882016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mecoprop 10V, Positive-QTOFsplash10-00kf-0920000000-3ebee7efd38e453bedba2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mecoprop 20V, Positive-QTOFsplash10-00kf-0900000000-11415a668ebe7ae530dd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mecoprop 40V, Positive-QTOFsplash10-0006-9800000000-49b96972eeb200dc85ef2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mecoprop 10V, Negative-QTOFsplash10-0006-2920000000-143d9ac5b3dca1a572352021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mecoprop 20V, Negative-QTOFsplash10-001i-9000000000-64d108b3e48a8092bcb92021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC18742
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMecoprop
METLIN IDNot Available
PubChem Compound7153
PDB IDNot Available
ChEBI ID75704
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]