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Showing metabocard for (4-Chloro-2-methylphenoxy)acetic acid (HMDB0254366)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 13:37:47 UTC
Update Date2021-09-26 23:08:19 UTC
HMDB IDHMDB0254366
Secondary Accession NumbersNone
Metabolite Identification
Common Name(4-Chloro-2-methylphenoxy)acetic acid
Description2-Methyl-4-chlorophenoxyacetic acid, also known as 2,4-mcpa or agroxone, belongs to the class of organic compounds known as chlorophenoxyacetates. Chlorophenoxyacetates are compounds containing a phenoxyacetate that carries one or more chlorine atoms on the benzene ring. This includes 2,3,7,8-tetrachlorodibenzo-p-dioxin's carcinogenicity is thought to be the result of its ability to alter the capacity of both exogenous and endogenous substances to damage the DNA by inducing CYP1A1- and CYP1A2-dependent drug-metabolizing enzymes. In addition, studies have shown that CDDs may disrupt the endocrine system and weaken the immune system, as well as cause reproductive damage and birth defects, central and peripheral nervous system pathology, thyroid disorders, endometriosis, and diabetes. 2-Methyl-4-chlorophenoxyacetic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Methyl-4-chlorophenoxyacetic acid is formally rated as a possible carcinogen (by IARC 2B) and is also a potentially toxic compound. The affinity for the Ah receptor depends on the structure of the specific CDD. Clovers are tolerant at moderate application levels. Treatment may include washing any areas of contact, GI decontamination if swallowed, administering an IV and forced alkaline diuresis. The affected genes include several oncogenes, growth factors, receptors, hormones, and drug-metabolizing enzymes. This compound has been identified in human blood as reported by (PMID: 31557052 ). (4-chloro-2-methylphenoxy)acetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (4-Chloro-2-methylphenoxy)acetic acid 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 HMDB0254366 ((4-Chloro-2-methylphenoxy)acetic acid)


  Mrv0541 02241204102D          

 13 13  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 C   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
    0.7145   -1.2375    0.0000 Cl  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
    0.0000    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 O   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
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  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  2  0  0  0  0
M  END
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3D MOL for HMDB0254366 ((4-Chloro-2-methylphenoxy)acetic acid)

HMDB0254366
     RDKit          3D
(4-Chloro-2-methylphenoxy)acetic acid
 22 22  0  0  0  0  0  0  0  0999 V2000
    0.9028    2.1028   -1.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1076    0.8726   -0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2453    0.6885    0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4559   -0.4432    1.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9131   -0.6376    2.2270 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4719   -1.4054    1.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3240   -1.2213    0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1003   -0.1003   -0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0043    0.1426   -1.0397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1218   -0.6577   -1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8268   -0.8623    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8526   -1.6093    0.1210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600   -0.2251    1.1920 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2443    1.8871   -1.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4991    2.9055   -0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8992    2.3519   -1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137    1.4464    0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5826   -2.3179    1.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4564   -1.9927    0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7971   -1.6063   -1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8216   -0.1094   -1.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5190    0.7910    1.2594 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
 11 12  2  0
 11 13  1  0
  8  2  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  6 18  1  0
  7 19  1  0
 10 20  1  0
 10 21  1  0
 13 22  1  0
M  END
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3D SDF for HMDB0254366 ((4-Chloro-2-methylphenoxy)acetic acid)


  Mrv0541 02241204102D          

 13 13  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 C   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
    0.7145   -1.2375    0.0000 Cl  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
    0.0000    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 O   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
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  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  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254366

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(Cl)=CC=C1OCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)

> <INCHI_KEY>
WHKUVVPPKQRRBV-UHFFFAOYSA-N

> <FORMULA>
C9H9ClO3

> <MOLECULAR_WEIGHT>
200.619

> <EXACT_MASS>
200.024021861

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.21287124224398

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.411023924333333

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3635834896688706

> <JCHEM_PKA_STRONGEST_BASIC>
-4.887363022217207

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
48.451800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zelan

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0254366 ((4-Chloro-2-methylphenoxy)acetic acid)

HMDB0254366
     RDKit          3D
(4-Chloro-2-methylphenoxy)acetic acid
 22 22  0  0  0  0  0  0  0  0999 V2000
    0.9028    2.1028   -1.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1076    0.8726   -0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2453    0.6885    0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4559   -0.4432    1.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9131   -0.6376    2.2270 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4719   -1.4054    1.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3240   -1.2213    0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1003   -0.1003   -0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0043    0.1426   -1.0397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1218   -0.6577   -1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8268   -0.8623    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8526   -1.6093    0.1210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600   -0.2251    1.1920 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2443    1.8871   -1.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4991    2.9055   -0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8992    2.3519   -1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137    1.4464    0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5826   -2.3179    1.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4564   -1.9927    0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7971   -1.6063   -1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8216   -0.1094   -1.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5190    0.7910    1.2594 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
 11 12  2  0
 11 13  1  0
  8  2  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  6 18  1  0
  7 19  1  0
 10 20  1  0
 10 21  1  0
 13 22  1  0
M  END
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PDB for HMDB0254366 ((4-Chloro-2-methylphenoxy)acetic acid)

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   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5 Cl   UNK     0       1.334  -2.310   0.000  0.00  0.00          Cl+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    2    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0254366 ((4-Chloro-2-methylphenoxy)acetic acid)

COMPND    HMDB0254366
HETATM    1  C1  UNL     1       0.903   2.103  -1.045  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.108   0.873  -0.235  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.245   0.689   0.522  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.456  -0.443   1.280  1.00  0.00           C  
HETATM    5 CL1  UNL     1       3.913  -0.638   2.227  1.00  0.00          CL  
HETATM    6  C5  UNL     1       1.472  -1.405   1.255  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.324  -1.221   0.492  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.100  -0.100  -0.267  1.00  0.00           C  
HETATM    9  O1  UNL     1      -1.004   0.143  -1.040  1.00  0.00           O  
HETATM   10  C8  UNL     1      -2.122  -0.658  -1.220  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.827  -0.862   0.053  1.00  0.00           C  
HETATM   12  O2  UNL     1      -3.853  -1.609   0.121  1.00  0.00           O  
HETATM   13  O3  UNL     1      -2.360  -0.225   1.192  1.00  0.00           O  
HETATM   14  H1  UNL     1       0.244   1.887  -1.934  1.00  0.00           H  
HETATM   15  H2  UNL     1       0.499   2.906  -0.413  1.00  0.00           H  
HETATM   16  H3  UNL     1       1.899   2.352  -1.485  1.00  0.00           H  
HETATM   17  H4  UNL     1       3.014   1.446   0.537  1.00  0.00           H  
HETATM   18  H5  UNL     1       1.583  -2.318   1.832  1.00  0.00           H  
HETATM   19  H6  UNL     1      -0.456  -1.993   0.465  1.00  0.00           H  
HETATM   20  H7  UNL     1      -1.797  -1.606  -1.693  1.00  0.00           H  
HETATM   21  H8  UNL     1      -2.822  -0.109  -1.906  1.00  0.00           H  
HETATM   22  H9  UNL     1      -2.519   0.791   1.259  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    3    8
CONECT    3    4   17
CONECT    4    5    6    6
CONECT    6    7   18
CONECT    7    8    8   19
CONECT    8    9
CONECT    9   10
CONECT   10   11   20   21
CONECT   11   12   12   13
CONECT   13   22
END
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SMILES for HMDB0254366 ((4-Chloro-2-methylphenoxy)acetic acid)

CC1=CC(Cl)=CC=C1OCC(O)=O
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INCHI for HMDB0254366 ((4-Chloro-2-methylphenoxy)acetic acid)

InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
((4-Chloro-O-tolyl)oxy)acetic acidChEBI
(2-Methyl-4-chlorophenoxy)acetic acidChEBI
2,4-MCPAChEBI
2-Methyl-4-chlorphenoxyessigsaeureChEBI
[(4-Chloro-O-tolyl)oxy]acetic acidChEBI
AgroxoneChEBI
MCPChEBI
MCPAChEBI
((4-Chloro-O-tolyl)oxy)acetateGenerator
(2-Methyl-4-chlorophenoxy)acetateGenerator
[(4-Chloro-O-tolyl)oxy]acetateGenerator
2-Methyl-4-chlorophenoxyacetateGenerator
MethoxoneMeSH
2 Methyl 4 chlorophenoxyacetic acidMeSH
Chemical FormulaC9H9ClO3
Average Molecular Weight200.619
Monoisotopic Molecular Weight200.024021861
IUPAC Name2-(4-chloro-2-methylphenoxy)acetic acid
Traditional Namezelan
CAS Registry NumberNot Available
SMILES
CC1=CC(Cl)=CC=C1OCC(O)=O
InChI Identifier
InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
InChI KeyWHKUVVPPKQRRBV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as chlorophenoxyacetates. Chlorophenoxyacetates are compounds containing a phenoxyacetate that carries one or more chlorine atoms on the benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenoxyacetic acid derivatives
Direct ParentChlorophenoxyacetates
Alternative Parents
Substituents
  • Chlorophenoxyacetate
  • 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
logP2.41ALOGPS
logP2.41ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)3.36ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity48.45 m³·mol⁻¹ChemAxon
Polarizability19.21 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]+134.94230932474
DeepCCS[M-H]-131.11330932474
DeepCCS[M-2H]-168.23430932474
DeepCCS[M+Na]+143.77430932474
AllCCS[M+H]+140.332859911
AllCCS[M+H-H2O]+136.232859911
AllCCS[M+NH4]+144.132859911
AllCCS[M+Na]+145.232859911
AllCCS[M-H]-139.232859911
AllCCS[M+Na-2H]-140.032859911
AllCCS[M+HCOO]-141.032859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202214.0985 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.69 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1810.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid477.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid172.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid323.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid250.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid590.5 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 Acid612.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)144.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1138.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid488.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1382.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid411.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid398.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate470.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA258.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water47.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(4-Chloro-2-methylphenoxy)acetic acidCC1=CC(Cl)=CC=C1OCC(O)=O2858.0Standard polar33892256
(4-Chloro-2-methylphenoxy)acetic acidCC1=CC(Cl)=CC=C1OCC(O)=O1623.3Standard non polar33892256
(4-Chloro-2-methylphenoxy)acetic acidCC1=CC(Cl)=CC=C1OCC(O)=O1689.4Semi standard non polar33892256
Spectra
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 IDC18528
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMCPA
METLIN IDNot Available
PubChem Compound7204
PDB IDNot Available
ChEBI ID50099
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 ]