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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:01:33 UTC

Update Date

2021-09-26 23:08:45 UTC

HMDB ID

HMDB0254642

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-[(2-Carboxyphenoxy)methoxy]benzoic Acid

Description

2-[(2-carboxyphenoxy)methoxy]benzoic acid belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group. Based on a literature review very few articles have been published on 2-[(2-carboxyphenoxy)methoxy]benzoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-[(2-carboxyphenoxy)methoxy]benzoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-[(2-Carboxyphenoxy)methoxy]benzoic 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

HMDB0254642
     RDKit          3D
2-[(2-Carboxyphenoxy)methoxy]benzoic Acid
 33 34  0  0  0  0  0  0  0  0999 V2000
    3.9446   -1.8164   -1.5612 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1242   -1.4331   -0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6290   -2.3805    0.1766 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7021   -0.0255   -0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1926    0.9272   -1.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981    2.2459   -1.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8954    2.6615   -0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3966    1.7200    0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8024    0.4023    0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2999   -0.5369    1.2176 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3762   -0.2651    2.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8093    0.2490    1.6996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5421   -0.5056    0.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1656   -1.7647    0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9049   -2.5041   -0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0602   -1.9459   -1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4577   -0.6743   -0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7080    0.0512    0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1231    1.3792    0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4435    2.0409    1.5303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2845    1.9398    0.2121 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1283   -2.6397    1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999    0.5937   -2.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1779    2.9983   -2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5725    3.7052   -0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6733    2.0198    1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8568    0.3883    2.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2038   -1.2464    2.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2623   -2.2124    0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5855   -3.5073   -0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6335   -2.5261   -1.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3706   -0.2409   -1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3228    2.9027   -0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  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
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
  9  4  1  0
 18 13  1  0
  3 22  1  0
  5 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
 11 27  1  0
 11 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
 17 32  1  0
 21 33  1  0
M  END


  Mrv1652309112116012D          

 21 22  0  0  0  0            999 V2000
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    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
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   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
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 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
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254642

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=CC=CC=C1OCOC1=CC=CC=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H12O6/c16-14(17)10-5-1-3-7-12(10)20-9-21-13-8-4-2-6-11(13)15(18)19/h1-8H,9H2,(H,16,17)(H,18,19)

> <INCHI_KEY>
SWHSXWLSBBYLGM-UHFFFAOYSA-N

> <FORMULA>
C15H12O6

> <MOLECULAR_WEIGHT>
288.255

> <EXACT_MASS>
288.063388106

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
27.57748126896249

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2-carboxyphenoxy)methoxy]benzoic acid

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
2.8848909156666664

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.9624469570468945

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3603856853843252

> <JCHEM_PKA_STRONGEST_BASIC>
-4.735361291992982

> <JCHEM_POLAR_SURFACE_AREA>
93.06000000000002

> <JCHEM_REFRACTIVITY>
72.3953

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-carboxyphenoxymethoxy)benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254642
     RDKit          3D
2-[(2-Carboxyphenoxy)methoxy]benzoic Acid
 33 34  0  0  0  0  0  0  0  0999 V2000
    3.9446   -1.8164   -1.5612 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1242   -1.4331   -0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6290   -2.3805    0.1766 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7021   -0.0255   -0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1926    0.9272   -1.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981    2.2459   -1.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8954    2.6615   -0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3966    1.7200    0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8024    0.4023    0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2999   -0.5369    1.2176 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3762   -0.2651    2.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8093    0.2490    1.6996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5421   -0.5056    0.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1656   -1.7647    0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9049   -2.5041   -0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0602   -1.9459   -1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4577   -0.6743   -0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7080    0.0512    0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1231    1.3792    0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4435    2.0409    1.5303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2845    1.9398    0.2121 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1283   -2.6397    1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999    0.5937   -2.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1779    2.9983   -2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5725    3.7052   -0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6733    2.0198    1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8568    0.3883    2.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2038   -1.2464    2.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2623   -2.2124    0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5855   -3.5073   -0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6335   -2.5261   -1.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3706   -0.2409   -1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3228    2.9027   -0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  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
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
  9  4  1  0
 18 13  1  0
  3 22  1  0
  5 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
 11 27  1  0
 11 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
 17 32  1  0
 21 33  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    4   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0254642
HETATM    1  O1  UNL     1       3.945  -1.816  -1.561  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.124  -1.433  -0.695  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.629  -2.381   0.177  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.702  -0.025  -0.608  1.00  0.00           C  
HETATM    5  C3  UNL     1       3.193   0.927  -1.476  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.798   2.246  -1.395  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.895   2.662  -0.441  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.397   1.720   0.434  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.802   0.402   0.339  1.00  0.00           C  
HETATM   10  O3  UNL     1       1.300  -0.537   1.218  1.00  0.00           O  
HETATM   11  C8  UNL     1       0.376  -0.265   2.240  1.00  0.00           C  
HETATM   12  O4  UNL     1      -0.809   0.249   1.700  1.00  0.00           O  
HETATM   13  C9  UNL     1      -1.542  -0.506   0.795  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.166  -1.765   0.383  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.905  -2.504  -0.518  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.060  -1.946  -1.014  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.458  -0.674  -0.611  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.708   0.051   0.290  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.123   1.379   0.712  1.00  0.00           C  
HETATM   20  O5  UNL     1      -2.444   2.041   1.530  1.00  0.00           O  
HETATM   21  O6  UNL     1      -4.285   1.940   0.212  1.00  0.00           O  
HETATM   22  H1  UNL     1       3.128  -2.640   1.026  1.00  0.00           H  
HETATM   23  H2  UNL     1       3.900   0.594  -2.221  1.00  0.00           H  
HETATM   24  H3  UNL     1       3.178   2.998  -2.072  1.00  0.00           H  
HETATM   25  H4  UNL     1       1.572   3.705  -0.364  1.00  0.00           H  
HETATM   26  H5  UNL     1       0.673   2.020   1.209  1.00  0.00           H  
HETATM   27  H6  UNL     1       0.857   0.388   2.969  1.00  0.00           H  
HETATM   28  H7  UNL     1       0.204  -1.246   2.771  1.00  0.00           H  
HETATM   29  H8  UNL     1      -0.262  -2.212   0.766  1.00  0.00           H  
HETATM   30  H9  UNL     1      -1.585  -3.507  -0.832  1.00  0.00           H  
HETATM   31  H10 UNL     1      -3.634  -2.526  -1.717  1.00  0.00           H  
HETATM   32  H11 UNL     1      -4.371  -0.241  -1.007  1.00  0.00           H  
HETATM   33  H12 UNL     1      -4.323   2.903  -0.036  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   22
CONECT    4    5    5    9
CONECT    5    6   23
CONECT    6    7    7   24
CONECT    7    8   25
CONECT    8    9    9   26
CONECT    9   10
CONECT   10   11
CONECT   11   12   27   28
CONECT   12   13
CONECT   13   14   14   18
CONECT   14   15   29
CONECT   15   16   16   30
CONECT   16   17   31
CONECT   17   18   18   32
CONECT   18   19
CONECT   19   20   20   21
CONECT   21   33
END

HMDB0254642
     RDKit          3D
2-[(2-Carboxyphenoxy)methoxy]benzoic Acid
 33 34  0  0  0  0  0  0  0  0999 V2000
    3.9446   -1.8164   -1.5612 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1242   -1.4331   -0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6290   -2.3805    0.1766 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7021   -0.0255   -0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1926    0.9272   -1.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981    2.2459   -1.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8954    2.6615   -0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3966    1.7200    0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8024    0.4023    0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2999   -0.5369    1.2176 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3762   -0.2651    2.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8093    0.2490    1.6996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5421   -0.5056    0.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1656   -1.7647    0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9049   -2.5041   -0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0602   -1.9459   -1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4577   -0.6743   -0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7080    0.0512    0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1231    1.3792    0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4435    2.0409    1.5303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2845    1.9398    0.2121 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1283   -2.6397    1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999    0.5937   -2.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1779    2.9983   -2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5725    3.7052   -0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6733    2.0198    1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8568    0.3883    2.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2038   -1.2464    2.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2623   -2.2124    0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5855   -3.5073   -0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6335   -2.5261   -1.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3706   -0.2409   -1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3228    2.9027   -0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  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
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
  9  4  1  0
 18 13  1  0
  3 22  1  0
  5 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
 11 27  1  0
 11 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
 17 32  1  0
 21 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[(2-Carboxyphenoxy)methoxy]benzoate	Generator

Chemical Formula

C₁₅H₁₂O₆

Average Molecular Weight

288.255

Monoisotopic Molecular Weight

288.063388106

IUPAC Name

2-[(2-carboxyphenoxy)methoxy]benzoic acid

Traditional Name

2-(2-carboxyphenoxymethoxy)benzoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=CC=CC=C1OCOC1=CC=CC=C1C(O)=O

InChI Identifier

InChI=1S/C15H12O6/c16-14(17)10-5-1-3-7-12(10)20-9-21-13-8-4-2-6-11(13)15(18)19/h1-8H,9H2,(H,16,17)(H,18,19)

InChI Key

SWHSXWLSBBYLGM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acids

Alternative Parents

Substituents

Benzoic acid
Phenoxy compound
Phenol ether
Benzoyl
Dicarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

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	2.17	ALOGPS
logP	2.88	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	3.36	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	72.4 m³·mol⁻¹	ChemAxon
Polarizability	27.58 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	160.672	30932474
DeepCCS	[M-H]-	158.276	30932474
DeepCCS	[M-2H]-	191.161	30932474
DeepCCS	[M+Na]+	166.69	30932474
AllCCS	[M+H]+	164.1	32859911
AllCCS	[M+H-H2O]+	160.5	32859911
AllCCS	[M+NH4]+	167.3	32859911
AllCCS	[M+Na]+	168.3	32859911
AllCCS	[M-H]-	164.2	32859911
AllCCS	[M+Na-2H]-	163.6	32859911
AllCCS	[M+HCOO]-	163.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-[(2-Carboxyphenoxy)methoxy]benzoic Acid	OC(=O)C1=CC=CC=C1OCOC1=CC=CC=C1C(O)=O	4062.8	Standard polar	33892256
2-[(2-Carboxyphenoxy)methoxy]benzoic Acid	OC(=O)C1=CC=CC=C1OCOC1=CC=CC=C1C(O)=O	2477.8	Standard non polar	33892256
2-[(2-Carboxyphenoxy)methoxy]benzoic Acid	OC(=O)C1=CC=CC=C1OCOC1=CC=CC=C1C(O)=O	2643.5	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-[(2-Carboxyphenoxy)methoxy]benzoic Acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0079-3950000000-15b2da9810e62c077cac	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(2-Carboxyphenoxy)methoxy]benzoic Acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(2-Carboxyphenoxy)methoxy]benzoic Acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(2-Carboxyphenoxy)methoxy]benzoic Acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(2-Carboxyphenoxy)methoxy]benzoic Acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(2-Carboxyphenoxy)methoxy]benzoic Acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	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-[(2-Carboxyphenoxy)methoxy]benzoic Acid 10V, Positive-QTOF	splash10-00di-0960000000-534f1be63c8ce4f4880a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(2-Carboxyphenoxy)methoxy]benzoic Acid 20V, Positive-QTOF	splash10-0uk9-0930000000-5dc0b757b3923e092758	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(2-Carboxyphenoxy)methoxy]benzoic Acid 40V, Positive-QTOF	splash10-0a4i-1920000000-53ff2c808d07a3051af3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(2-Carboxyphenoxy)methoxy]benzoic Acid 10V, Negative-QTOF	splash10-000l-5690000000-12ec25e4076781602aae	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(2-Carboxyphenoxy)methoxy]benzoic Acid 20V, Negative-QTOF	splash10-000f-9700000000-9674f1a585163d4d661c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(2-Carboxyphenoxy)methoxy]benzoic Acid 40V, Negative-QTOF	splash10-0006-9400000000-8017b8ee5cd33b3d9c53	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

10168918

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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-[(2-Carboxyphenoxy)methoxy]benzoic Acid (HMDB0254642)

MOL for HMDB0254642 (2-[(2-Carboxyphenoxy)methoxy]benzoic Acid)

3D MOL for HMDB0254642 (2-[(2-Carboxyphenoxy)methoxy]benzoic Acid)

3D SDF for HMDB0254642 (2-[(2-Carboxyphenoxy)methoxy]benzoic Acid)

3D-SDF for HMDB0254642 (2-[(2-Carboxyphenoxy)methoxy]benzoic Acid)

PDB for HMDB0254642 (2-[(2-Carboxyphenoxy)methoxy]benzoic Acid)

3D PDB for HMDB0254642 (2-[(2-Carboxyphenoxy)methoxy]benzoic Acid)

SMILES for HMDB0254642 (2-[(2-Carboxyphenoxy)methoxy]benzoic Acid)

INCHI for HMDB0254642 (2-[(2-Carboxyphenoxy)methoxy]benzoic Acid)

Structure for HMDB0254642 (2-[(2-Carboxyphenoxy)methoxy]benzoic Acid)

3D Structure for HMDB0254642 (2-[(2-Carboxyphenoxy)methoxy]benzoic Acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra