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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:46:58 UTC

Update Date

2021-09-26 22:52:31 UTC

HMDB ID

HMDB0244635

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-(4-Methylphenoxy)-7-(4-chlorophenyl)heptanoic acid

Description

2-(4-Methylphenoxy)-7-(4-chlorophenyl)heptanoic acid, also known as 7-(4-chlorophenyl)-2-(4-methylphenoxy)heptanoate, belongs to the class of organic compounds known as phenoxyacetic acid derivatives. Phenoxyacetic acid derivatives are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative. Based on a literature review very few articles have been published on 2-(4-Methylphenoxy)-7-(4-chlorophenyl)heptanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-(4-methylphenoxy)-7-(4-chlorophenyl)heptanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-(4-Methylphenoxy)-7-(4-chlorophenyl)heptanoic 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

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

HMDB0244635
     RDKit          3D
2-(4-Methylphenoxy)-7-(4-chlorophenyl)heptanoic acid
 47 48  0  0  0  0  0  0  0  0999 V2000
    8.3986    0.3010   -0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9421    0.0401   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    1.0996   -0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7191    0.8885   -0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1831   -0.4237   -0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9227   -0.6036   -0.3981 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5997   -0.8164   -0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8394    0.0068    0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5752   -0.0853    0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6265    0.0979   -0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0317    0.0640    0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0471    0.2566   -0.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4320    0.2481   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0936    1.3865    0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3860    1.3079    0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0574    0.0895    0.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6880   -0.0561    1.4158 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.3937   -1.0550    0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0985   -0.9571   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341   -0.3671   -1.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1408   -0.4931   -2.3968 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2254    0.2594   -2.6809 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1391   -1.4472   -0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4784   -1.2552   -0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0135    1.7287   -0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340   -1.8818   -0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1318    1.1089    0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751   -0.1604    1.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7803   -1.1028    1.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8144    0.6158    1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1084    0.9208    1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1544   -0.8836    1.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9198   -0.6144   -1.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8939    1.2069   -1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5774    2.3193    0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9399    2.1808    1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9042   -2.0068    0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6301   -1.8967   -0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0284    1.2151   -2.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6985   -2.4489   -0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1752   -2.1082   -0.0918 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
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 18 43  1  0
 19 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
M  END

  Mrv1652309102123472D          

 24 25  0  0  0  0            999 V2000
    8.0057   -2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1955   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9255   -2.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1154   -3.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753   -2.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8453   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6555   -1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651   -2.6407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748   -1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246   -1.0816    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
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   -0.6358   -0.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9058    0.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    0.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4459    1.2571    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4951   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550   -0.6139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052   -1.0816    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
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  5  6  1  0  0  0  0
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  9 10  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 18 21  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244635

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=C(OC(CCCCCC2=CC=C(Cl)C=C2)C(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H23ClO3/c1-15-7-13-18(14-8-15)24-19(20(22)23)6-4-2-3-5-16-9-11-17(21)12-10-16/h7-14,19H,2-6H2,1H3,(H,22,23)

> <INCHI_KEY>
DDDYMWYRGWBBNA-UHFFFAOYSA-N

> <FORMULA>
C20H23ClO3

> <MOLECULAR_WEIGHT>
346.85

> <EXACT_MASS>
346.1335723

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
38.52537951370856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-(4-chlorophenyl)-2-(4-methylphenoxy)heptanoic acid

> <ALOGPS_LOGP>
5.41

> <JCHEM_LOGP>
6.414389194333332

> <ALOGPS_LOGS>
-6.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.007269407232192

> <JCHEM_PKA_STRONGEST_BASIC>
-4.896736570955317

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
95.96869999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.22e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-(4-chlorophenyl)-2-(4-methylphenoxy)heptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244635
     RDKit          3D
2-(4-Methylphenoxy)-7-(4-chlorophenyl)heptanoic acid
 47 48  0  0  0  0  0  0  0  0999 V2000
    8.3986    0.3010   -0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9421    0.0401   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    1.0996   -0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7191    0.8885   -0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1831   -0.4237   -0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9227   -0.6036   -0.3981 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5997   -0.8164   -0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8394    0.0068    0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5752   -0.0853    0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6265    0.0979   -0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0317    0.0640    0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0471    0.2566   -0.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4320    0.2481   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0936    1.3865    0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3860    1.3079    0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0574    0.0895    0.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6880   -0.0561    1.4158 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.3937   -1.0550    0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0985   -0.9571   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341   -0.3671   -1.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1408   -0.4931   -2.3968 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2254    0.2594   -2.6809 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1391   -1.4472   -0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4784   -1.2552   -0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6717    0.6343    0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1544   -0.8836    1.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9198   -0.6144   -1.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8939    1.2069   -1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5774    2.3193    0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9399    2.1808    1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6301   -1.8967   -0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0284    1.2151   -2.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6985   -2.4489   -0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1752   -2.1082   -0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 13 14  2  0
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 18 19  2  0
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 23 24  2  0
 24  2  1  0
 19 13  1  0
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 18 43  1  0
 19 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0      14.944  -3.765   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.432  -4.056   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.928  -5.511   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.415  -5.802   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.407  -4.638   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.911  -3.183   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.424  -2.892   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.895  -4.929   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.887  -3.765   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.375  -4.056   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.366  -2.892   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.854  -3.183   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.846  -2.019   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.326  -1.146   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.187  -1.437   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.195  -0.273   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.691   1.182   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.179   1.473   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.830   0.309   0.000  0.00  0.00           C+0
HETATM   21 Cl   UNK     0      -2.699   2.347   0.000  0.00  0.00          Cl+0
HETATM   22  C   UNK     0       8.391  -2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.383  -1.146   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       9.903  -2.019   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9                                                       
CONECT    9    8   10   22                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   18                                                            
CONECT   22    9   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0244635
HETATM    1  C1  UNL     1       8.399   0.301  -0.118  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.942   0.040  -0.192  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.060   1.100  -0.285  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.719   0.888  -0.354  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.183  -0.424  -0.333  1.00  0.00           C  
HETATM    6  O1  UNL     1       2.923  -0.604  -0.398  1.00  0.00           O  
HETATM    7  C6  UNL     1       1.600  -0.816  -0.466  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.839   0.007   0.527  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.575  -0.085   0.772  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.627   0.098  -0.235  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.032   0.064   0.469  1.00  0.00           C  
HETATM   12  C11 UNL     1      -4.047   0.257  -0.621  1.00  0.00           C  
HETATM   13  C12 UNL     1      -5.432   0.248  -0.110  1.00  0.00           C  
HETATM   14  C13 UNL     1      -6.094   1.386   0.307  1.00  0.00           C  
HETATM   15  C14 UNL     1      -7.386   1.308   0.772  1.00  0.00           C  
HETATM   16  C15 UNL     1      -8.057   0.089   0.835  1.00  0.00           C  
HETATM   17 CL1  UNL     1      -9.688  -0.056   1.416  1.00  0.00          CL  
HETATM   18  C16 UNL     1      -7.394  -1.055   0.417  1.00  0.00           C  
HETATM   19  C17 UNL     1      -6.099  -0.957  -0.047  1.00  0.00           C  
HETATM   20  C18 UNL     1       1.234  -0.367  -1.873  1.00  0.00           C  
HETATM   21  O2  UNL     1       0.141  -0.493  -2.397  1.00  0.00           O  
HETATM   22  O3  UNL     1       2.225   0.259  -2.681  1.00  0.00           O  
HETATM   23  C19 UNL     1       5.139  -1.447  -0.236  1.00  0.00           C  
HETATM   24  C20 UNL     1       6.478  -1.255  -0.166  1.00  0.00           C  
HETATM   25  H1  UNL     1       8.672   0.634   0.905  1.00  0.00           H  
HETATM   26  H2  UNL     1       8.672   1.110  -0.834  1.00  0.00           H  
HETATM   27  H3  UNL     1       8.942  -0.623  -0.340  1.00  0.00           H  
HETATM   28  H4  UNL     1       6.496   2.114  -0.301  1.00  0.00           H  
HETATM   29  H5  UNL     1       4.013   1.729  -0.429  1.00  0.00           H  
HETATM   30  H6  UNL     1       1.334  -1.882  -0.440  1.00  0.00           H  
HETATM   31  H7  UNL     1       1.132   1.109   0.330  1.00  0.00           H  
HETATM   32  H8  UNL     1       1.375  -0.160   1.521  1.00  0.00           H  
HETATM   33  H9  UNL     1      -0.780  -1.103   1.310  1.00  0.00           H  
HETATM   34  H10 UNL     1      -0.814   0.616   1.652  1.00  0.00           H  
HETATM   35  H11 UNL     1      -1.654  -0.856  -0.862  1.00  0.00           H  
HETATM   36  H12 UNL     1      -1.614   0.942  -0.884  1.00  0.00           H  
HETATM   37  H13 UNL     1      -3.108   0.921   1.166  1.00  0.00           H  
HETATM   38  H14 UNL     1      -3.154  -0.884   1.006  1.00  0.00           H  
HETATM   39  H15 UNL     1      -3.920  -0.614  -1.324  1.00  0.00           H  
HETATM   40  H16 UNL     1      -3.894   1.207  -1.148  1.00  0.00           H  
HETATM   41  H17 UNL     1      -5.577   2.319   0.258  1.00  0.00           H  
HETATM   42  H18 UNL     1      -7.940   2.181   1.109  1.00  0.00           H  
HETATM   43  H19 UNL     1      -7.904  -2.007   0.461  1.00  0.00           H  
HETATM   44  H20 UNL     1      -5.630  -1.897  -0.363  1.00  0.00           H  
HETATM   45  H21 UNL     1       2.028   1.215  -2.928  1.00  0.00           H  
HETATM   46  H22 UNL     1       4.698  -2.449  -0.221  1.00  0.00           H  
HETATM   47  H23 UNL     1       7.175  -2.108  -0.092  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    3   24
CONECT    3    4   28
CONECT    4    5    5   29
CONECT    5    6   23
CONECT    6    7
CONECT    7    8   20   30
CONECT    8    9   31   32
CONECT    9   10   33   34
CONECT   10   11   35   36
CONECT   11   12   37   38
CONECT   12   13   39   40
CONECT   13   14   14   19
CONECT   14   15   41
CONECT   15   16   16   42
CONECT   16   17   18
CONECT   18   19   19   43
CONECT   19   44
CONECT   20   21   21   22
CONECT   22   45
CONECT   23   24   24   46
CONECT   24   47
END

HMDB0244635
     RDKit          3D
2-(4-Methylphenoxy)-7-(4-chlorophenyl)heptanoic acid
 47 48  0  0  0  0  0  0  0  0999 V2000
    8.3986    0.3010   -0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9421    0.0401   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    1.0996   -0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7191    0.8885   -0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1831   -0.4237   -0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9227   -0.6036   -0.3981 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5997   -0.8164   -0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8394    0.0068    0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5752   -0.0853    0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6265    0.0979   -0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0317    0.0640    0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0471    0.2566   -0.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4320    0.2481   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0936    1.3865    0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3860    1.3079    0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0574    0.0895    0.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6880   -0.0561    1.4158 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.3937   -1.0550    0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0985   -0.9571   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341   -0.3671   -1.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1408   -0.4931   -2.3968 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2254    0.2594   -2.6809 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1391   -1.4472   -0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4784   -1.2552   -0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6717    0.6343    0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6720    1.1099   -0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9417   -0.6228   -0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956    2.1137   -0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    1.7287   -0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340   -1.8818   -0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1318    1.1089    0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751   -0.1604    1.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7803   -1.1028    1.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8144    0.6158    1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6540   -0.8556   -0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6139    0.9417   -0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1084    0.9208    1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1544   -0.8836    1.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9198   -0.6144   -1.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8939    1.2069   -1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5774    2.3193    0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9399    2.1808    1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9042   -2.0068    0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6301   -1.8967   -0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0284    1.2151   -2.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6985   -2.4489   -0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1752   -2.1082   -0.0918 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
  7 20  1  0
 20 21  2  0
 20 22  1  0
  5 23  1  0
 23 24  2  0
 24  2  1  0
 19 13  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  4 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 14 41  1  0
 15 42  1  0
 18 43  1  0
 19 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(4-Methylphenoxy)-7-(4-chlorophenyl)heptanoate	Generator
7-(4-Chlorophenyl)-2-(4-methylphenoxy)heptanoate	HMDB
2-(4-Methylphenoxy)-7-(4-chlorophenyl)heptanoic acid, (-)-isomer	HMDB

Chemical Formula

C₂₀H₂₃ClO₃

Average Molecular Weight

346.85

Monoisotopic Molecular Weight

346.1335723

IUPAC Name

7-(4-chlorophenyl)-2-(4-methylphenoxy)heptanoic acid

Traditional Name

7-(4-chlorophenyl)-2-(4-methylphenoxy)heptanoic acid

CAS Registry Number

Not Available

SMILES

CC1=CC=C(OC(CCCCCC2=CC=C(Cl)C=C2)C(O)=O)C=C1

InChI Identifier

InChI=1S/C20H23ClO3/c1-15-7-13-18(14-8-15)24-19(20(22)23)6-4-2-3-5-16-9-11-17(21)12-10-16/h7-14,19H,2-6H2,1H3,(H,22,23)

InChI Key

DDDYMWYRGWBBNA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenoxyacetic acid derivatives. Phenoxyacetic acid derivatives are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenoxyacetic acid derivatives

Direct Parent

Phenoxyacetic acid derivatives

Alternative Parents

Substituents

Phenoxyacetate
Phenoxy compound
Medium-chain fatty acid
Phenol ether
Toluene
Halogenated fatty acid
Halobenzene
Chlorobenzene
Alkyl aryl ether
Fatty acyl
Fatty acid
Monosaccharide
Aryl halide
Aryl chloride
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organochloride
Organohalogen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.41	ALOGPS
logP	6.41	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	4.01	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	95.97 m³·mol⁻¹	ChemAxon
Polarizability	38.53 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	182.652	30932474
DeepCCS	[M-H]-	180.146	30932474
DeepCCS	[M-2H]-	213.819	30932474
DeepCCS	[M+Na]+	189.876	30932474
AllCCS	[M+H]+	184.4	32859911
AllCCS	[M+H-H2O]+	181.3	32859911
AllCCS	[M+NH4]+	187.2	32859911
AllCCS	[M+Na]+	188.1	32859911
AllCCS	[M-H]-	185.2	32859911
AllCCS	[M+Na-2H]-	185.5	32859911
AllCCS	[M+HCOO]-	186.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-(4-Methylphenoxy)-7-(4-chlorophenyl)heptanoic acid	CC1=CC=C(OC(CCCCCC2=CC=C(Cl)C=C2)C(O)=O)C=C1	4378.2	Standard polar	33892256
2-(4-Methylphenoxy)-7-(4-chlorophenyl)heptanoic acid	CC1=CC=C(OC(CCCCCC2=CC=C(Cl)C=C2)C(O)=O)C=C1	2710.8	Standard non polar	33892256
2-(4-Methylphenoxy)-7-(4-chlorophenyl)heptanoic acid	CC1=CC=C(OC(CCCCCC2=CC=C(Cl)C=C2)C(O)=O)C=C1	2764.3	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 - 2-(4-Methylphenoxy)-7-(4-chlorophenyl)heptanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-056u-2900000000-cfb51fa28b5c2a8d1d19	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-Methylphenoxy)-7-(4-chlorophenyl)heptanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-Methylphenoxy)-7-(4-chlorophenyl)heptanoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-Methylphenoxy)-7-(4-chlorophenyl)heptanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Methylphenoxy)-7-(4-chlorophenyl)heptanoic acid 10V, Positive-QTOF	splash10-0f6w-1219000000-584bc1ce655f7187ecb3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Methylphenoxy)-7-(4-chlorophenyl)heptanoic acid 20V, Positive-QTOF	splash10-0006-2931000000-ab4579369c8d6160c592	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Methylphenoxy)-7-(4-chlorophenyl)heptanoic acid 40V, Positive-QTOF	splash10-0006-9810000000-0ec5dd1180a155e4be06	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Methylphenoxy)-7-(4-chlorophenyl)heptanoic acid 10V, Negative-QTOF	splash10-052b-0409000000-4de9bb7efeb16824d3ea	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Methylphenoxy)-7-(4-chlorophenyl)heptanoic acid 20V, Negative-QTOF	splash10-0k97-6986000000-939086d224edd2c1ce1e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Methylphenoxy)-7-(4-chlorophenyl)heptanoic acid 40V, Negative-QTOF	splash10-0a4i-7900000000-62fc3b54c87cf197b013	2021-10-12	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

151520

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

173608

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 2-(4-Methylphenoxy)-7-(4-chlorophenyl)heptanoic acid (HMDB0244635)

MOL for HMDB0244635 (2-(4-Methylphenoxy)-7-(4-chlorophenyl)heptanoic acid)

3D MOL for HMDB0244635 (2-(4-Methylphenoxy)-7-(4-chlorophenyl)heptanoic acid)

3D SDF for HMDB0244635 (2-(4-Methylphenoxy)-7-(4-chlorophenyl)heptanoic acid)

3D-SDF for HMDB0244635 (2-(4-Methylphenoxy)-7-(4-chlorophenyl)heptanoic acid)

PDB for HMDB0244635 (2-(4-Methylphenoxy)-7-(4-chlorophenyl)heptanoic acid)

3D PDB for HMDB0244635 (2-(4-Methylphenoxy)-7-(4-chlorophenyl)heptanoic acid)

SMILES for HMDB0244635 (2-(4-Methylphenoxy)-7-(4-chlorophenyl)heptanoic acid)

INCHI for HMDB0244635 (2-(4-Methylphenoxy)-7-(4-chlorophenyl)heptanoic acid)

Structure for HMDB0244635 (2-(4-Methylphenoxy)-7-(4-chlorophenyl)heptanoic acid)

3D Structure for HMDB0244635 (2-(4-Methylphenoxy)-7-(4-chlorophenyl)heptanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra