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Showing metabocard for 4-Fluoro-3-phenoxybenzoic acid (HMDB0246421)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:26:33 UTC
Update Date2021-09-26 22:55:29 UTC
HMDB IDHMDB0246421
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Fluoro-3-phenoxybenzoic acid
Description4-fluoro-3-phenoxybenzoic acid belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. Based on a literature review very few articles have been published on 4-fluoro-3-phenoxybenzoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-fluoro-3-phenoxybenzoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Fluoro-3-phenoxybenzoic 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 HMDB0246421 (4-Fluoro-3-phenoxybenzoic acid)


  Mrv1652309112101262D          

 17 18  0  0  0  0            999 V2000
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   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
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    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
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 F   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
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
Download

3D MOL for HMDB0246421 (4-Fluoro-3-phenoxybenzoic acid)

HMDB0246421
     RDKit          3D
4-Fluoro-3-phenoxybenzoic acid
 26 27  0  0  0  0  0  0  0  0999 V2000
   -3.7358   -1.9422   -1.7427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9065   -1.2936   -0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0994   -1.4265    0.0079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8484   -0.4134   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0243    0.3069    0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0447    1.1467    1.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8452    1.2858    0.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0748    2.1378    1.3122 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6535    0.5831   -0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5264    0.7107   -1.0690 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7839    0.3963   -0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0019   -0.1389    0.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2751   -0.4488    1.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3746   -0.2197    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741    0.3087   -0.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170    0.6165   -1.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6528   -0.2538   -0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3467   -2.3096    0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9566    0.1992    1.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1891    1.7177    2.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1335   -0.3254    1.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3910   -0.8675    2.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3608   -0.4681    0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0549    0.4850   -1.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7503    1.0404   -2.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5156   -0.8273   -1.7762 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
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9 17  2  0
 17  4  1  0
 16 11  1  0
  3 18  1  0
  5 19  1  0
  6 20  1  0
 12 21  1  0
 13 22  1  0
 14 23  1  0
 15 24  1  0
 16 25  1  0
 17 26  1  0
M  END
Download

3D SDF for HMDB0246421 (4-Fluoro-3-phenoxybenzoic acid)


  Mrv1652309112101262D          

 17 18  0  0  0  0            999 V2000
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   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
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    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
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 F   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
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246421

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=CC(OC2=CC=CC=C2)=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H9FO3/c14-11-7-6-9(13(15)16)8-12(11)17-10-4-2-1-3-5-10/h1-8H,(H,15,16)

> <INCHI_KEY>
VLXNXMTVRWIUJZ-UHFFFAOYSA-N

> <FORMULA>
C13H9FO3

> <MOLECULAR_WEIGHT>
232.21

> <EXACT_MASS>
232.053572313

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
21.615997538559924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-fluoro-3-phenoxybenzoic acid

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
3.2738178433333327

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9860462552426017

> <JCHEM_PKA_STRONGEST_BASIC>
-3.755487635831431

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
59.7714

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-fluoro-3-phenoxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0246421 (4-Fluoro-3-phenoxybenzoic acid)

HMDB0246421
     RDKit          3D
4-Fluoro-3-phenoxybenzoic acid
 26 27  0  0  0  0  0  0  0  0999 V2000
   -3.7358   -1.9422   -1.7427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9065   -1.2936   -0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0994   -1.4265    0.0079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8484   -0.4134   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0243    0.3069    0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0447    1.1467    1.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8452    1.2858    0.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0748    2.1378    1.3122 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6535    0.5831   -0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5264    0.7107   -1.0690 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7839    0.3963   -0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0019   -0.1389    0.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2751   -0.4488    1.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3746   -0.2197    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741    0.3087   -0.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170    0.6165   -1.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6528   -0.2538   -0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3467   -2.3096    0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9566    0.1992    1.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1891    1.7177    2.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1335   -0.3254    1.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3910   -0.8675    2.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3608   -0.4681    0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0549    0.4850   -1.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7503    1.0404   -2.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5156   -0.8273   -1.7762 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
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9 17  2  0
 17  4  1  0
 16 11  1  0
  3 18  1  0
  5 19  1  0
  6 20  1  0
 12 21  1  0
 13 22  1  0
 14 23  1  0
 15 24  1  0
 16 25  1  0
 17 26  1  0
M  END
Download

PDB for HMDB0246421 (4-Fluoro-3-phenoxybenzoic acid)

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      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   17  F   UNK     0      -4.001  -2.310   0.000  0.00  0.00           F+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12    8                                                       
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    9                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END
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3D PDB for HMDB0246421 (4-Fluoro-3-phenoxybenzoic acid)

COMPND    HMDB0246421
HETATM    1  O1  UNL     1      -3.736  -1.942  -1.743  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.907  -1.294  -0.682  1.00  0.00           C  
HETATM    3  O2  UNL     1      -5.099  -1.427   0.008  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.848  -0.413  -0.195  1.00  0.00           C  
HETATM    5  C3  UNL     1      -3.024   0.307   0.973  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.045   1.147   1.459  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.845   1.286   0.774  1.00  0.00           C  
HETATM    8  F1  UNL     1       0.075   2.138   1.312  1.00  0.00           F  
HETATM    9  C6  UNL     1      -0.653   0.583  -0.380  1.00  0.00           C  
HETATM   10  O3  UNL     1       0.526   0.711  -1.069  1.00  0.00           O  
HETATM   11  C7  UNL     1       1.784   0.396  -0.581  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.002  -0.139   0.670  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.275  -0.449   1.146  1.00  0.00           C  
HETATM   14  C10 UNL     1       4.375  -0.220   0.352  1.00  0.00           C  
HETATM   15  C11 UNL     1       4.174   0.309  -0.886  1.00  0.00           C  
HETATM   16  C12 UNL     1       2.917   0.617  -1.361  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.653  -0.254  -0.848  1.00  0.00           C  
HETATM   18  H1  UNL     1      -5.347  -2.310   0.469  1.00  0.00           H  
HETATM   19  H2  UNL     1      -3.957   0.199   1.507  1.00  0.00           H  
HETATM   20  H3  UNL     1      -2.189   1.718   2.389  1.00  0.00           H  
HETATM   21  H4  UNL     1       1.134  -0.325   1.302  1.00  0.00           H  
HETATM   22  H5  UNL     1       3.391  -0.868   2.137  1.00  0.00           H  
HETATM   23  H6  UNL     1       5.361  -0.468   0.741  1.00  0.00           H  
HETATM   24  H7  UNL     1       5.055   0.485  -1.505  1.00  0.00           H  
HETATM   25  H8  UNL     1       2.750   1.040  -2.353  1.00  0.00           H  
HETATM   26  H9  UNL     1      -1.516  -0.827  -1.776  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   18
CONECT    4    5    5   17
CONECT    5    6   19
CONECT    6    7    7   20
CONECT    7    8    9
CONECT    9   10   17   17
CONECT   10   11
CONECT   11   12   12   16
CONECT   12   13   21
CONECT   13   14   14   22
CONECT   14   15   23
CONECT   15   16   16   24
CONECT   16   25
CONECT   17   26
END
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SMILES for HMDB0246421 (4-Fluoro-3-phenoxybenzoic acid)

OC(=O)C1=CC(OC2=CC=CC=C2)=C(F)C=C1
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INCHI for HMDB0246421 (4-Fluoro-3-phenoxybenzoic acid)

InChI=1S/C13H9FO3/c14-11-7-6-9(13(15)16)8-12(11)17-10-4-2-1-3-5-10/h1-8H,(H,15,16)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-Fluoro-3-phenoxybenzoateGenerator
Chemical FormulaC13H9FO3
Average Molecular Weight232.21
Monoisotopic Molecular Weight232.053572313
IUPAC Name4-fluoro-3-phenoxybenzoic acid
Traditional Name4-fluoro-3-phenoxybenzoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1=CC(OC2=CC=CC=C2)=C(F)C=C1
InChI Identifier
InChI=1S/C13H9FO3/c14-11-7-6-9(13(15)16)8-12(11)17-10-4-2-1-3-5-10/h1-8H,(H,15,16)
InChI KeyVLXNXMTVRWIUJZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylethers
Direct ParentDiphenylethers
Alternative Parents
Substituents
  • Diphenylether
  • Diaryl ether
  • Halobenzoic acid
  • 4-halobenzoic acid
  • Halobenzoic acid or derivatives
  • 4-halobenzoic acid or derivatives
  • Benzoic acid or derivatives
  • Benzoic acid
  • Phenoxy compound
  • Phenol ether
  • Benzoyl
  • Fluorobenzene
  • Halobenzene
  • Aryl fluoride
  • Aryl halide
  • Carboxylic acid derivative
  • Carboxylic acid
  • Ether
  • Monocarboxylic acid or derivatives
  • Organofluoride
  • Organooxygen compound
  • Organic oxygen compound
  • Organohalogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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
logP3.44ALOGPS
logP3.27ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)3.99ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity59.77 m³·mol⁻¹ChemAxon
Polarizability21.62 ųChemAxon
Number of Rings2ChemAxon
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]+154.39830932474
DeepCCS[M-H]-152.00330932474
DeepCCS[M-2H]-185.11430932474
DeepCCS[M+Na]+160.32930932474
AllCCS[M+H]+149.732859911
AllCCS[M+H-H2O]+145.732859911
AllCCS[M+NH4]+153.432859911
AllCCS[M+Na]+154.532859911
AllCCS[M-H]-149.232859911
AllCCS[M+Na-2H]-148.632859911
AllCCS[M+HCOO]-148.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Fluoro-3-phenoxybenzoic acidOC(=O)C1=CC(OC2=CC=CC=C2)=C(F)C=C13075.4Standard polar33892256
4-Fluoro-3-phenoxybenzoic acidOC(=O)C1=CC(OC2=CC=CC=C2)=C(F)C=C11876.1Standard non polar33892256
4-Fluoro-3-phenoxybenzoic acidOC(=O)C1=CC(OC2=CC=CC=C2)=C(F)C=C11866.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Fluoro-3-phenoxybenzoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-03e9-4970000000-0024858f73ffc928182f2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Fluoro-3-phenoxybenzoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Fluoro-3-phenoxybenzoic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Fluoro-3-phenoxybenzoic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Fluoro-3-phenoxybenzoic acid 10V, Negative-QTOFsplash10-000i-0940000000-789865048d5b412f2ac22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Fluoro-3-phenoxybenzoic acid 20V, Negative-QTOFsplash10-000i-0900000000-e998157b4e09ae10e26f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Fluoro-3-phenoxybenzoic acid 40V, Negative-QTOFsplash10-014l-9500000000-f5fc7e2cc0133094a1842021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Fluoro-3-phenoxybenzoic acid 10V, Positive-QTOFsplash10-014i-0090000000-9eed6a82400990812f762021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Fluoro-3-phenoxybenzoic acid 20V, Positive-QTOFsplash10-014i-0090000000-b8faa410396380262f872021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Fluoro-3-phenoxybenzoic acid 40V, Positive-QTOFsplash10-014i-9610000000-1046e5896b00305519182021-10-12Wishart LabView Spectrum
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 ID138218
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
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 ]