Hmdb loader

Showing metabocard for 3-(4-Hydroxyphenoxy)benzoic acid (HMDB0245782)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:50:05 UTC
Update Date2021-09-26 22:54:27 UTC
HMDB IDHMDB0245782
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-(4-Hydroxyphenoxy)benzoic acid
Description3-(4-Hydroxyphenoxy)benzoic acid, also known as 4'-HO-3-pbacid, 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 3-(4-Hydroxyphenoxy)benzoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-(4-hydroxyphenoxy)benzoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-(4-Hydroxyphenoxy)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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0245782 (3-(4-Hydroxyphenoxy)benzoic acid)


  Mrv1652309112100502D          

 17 18  0  0  0  0            999 V2000
    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
    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
    2.1434   -1.2375    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
    2.1434   -0.4125    0.0000 O   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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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
    0.0000   -2.4750    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  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
 11 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
Download

3D MOL for HMDB0245782 (3-(4-Hydroxyphenoxy)benzoic acid)

HMDB0245782
     RDKit          3D
3-(4-Hydroxyphenoxy)benzoic acid
 27 28  0  0  0  0  0  0  0  0999 V2000
   -4.8088    1.7607   -0.4653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7444    1.6131    0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3375    2.5915    1.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9313    0.4268   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3138   -0.5669   -0.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5158   -1.6726   -1.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3371   -1.8085   -0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9596   -0.8095    0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2321   -0.9962    1.2596 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4555   -0.5307    0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8894    0.7411    1.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0741    1.1781    0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8507    0.3935   -0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0607    0.8535   -0.8738 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4102   -0.8840   -0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2137   -1.3415   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613    0.2877    0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9641    2.3394    1.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2314   -0.5002   -1.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7894   -2.4686   -1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7240   -2.6938   -0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2720    1.3806    1.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4164    2.2000    0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0758    1.3317   -1.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0159   -1.5204   -1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8677   -2.3566   -0.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4157    1.0518    1.4120 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  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  8 17  2  0
 17  4  1  0
 16 10  1  0
  3 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
 11 22  1  0
 12 23  1  0
 14 24  1  0
 15 25  1  0
 16 26  1  0
 17 27  1  0
M  END
Download

3D SDF for HMDB0245782 (3-(4-Hydroxyphenoxy)benzoic acid)


  Mrv1652309112100502D          

 17 18  0  0  0  0            999 V2000
    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
    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
    2.1434   -1.2375    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
    2.1434   -0.4125    0.0000 O   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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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
    0.0000   -2.4750    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  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
 11 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245782

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H10O4/c14-10-4-6-11(7-5-10)17-12-3-1-2-9(8-12)13(15)16/h1-8,14H,(H,15,16)

> <INCHI_KEY>
OSGCDVKVZWMYBG-UHFFFAOYSA-N

> <FORMULA>
C13H10O4

> <MOLECULAR_WEIGHT>
230.219

> <EXACT_MASS>
230.057908802

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
22.60638138349735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-hydroxyphenoxy)benzoic acid

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
2.827550585333333

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.69613508374014

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.823648501543847

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6871764461353487

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
61.53590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-hydroxyphenoxy)benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0245782 (3-(4-Hydroxyphenoxy)benzoic acid)

HMDB0245782
     RDKit          3D
3-(4-Hydroxyphenoxy)benzoic acid
 27 28  0  0  0  0  0  0  0  0999 V2000
   -4.8088    1.7607   -0.4653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7444    1.6131    0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3375    2.5915    1.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9313    0.4268   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3138   -0.5669   -0.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5158   -1.6726   -1.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3371   -1.8085   -0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9596   -0.8095    0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2321   -0.9962    1.2596 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4555   -0.5307    0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8894    0.7411    1.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0741    1.1781    0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8507    0.3935   -0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0607    0.8535   -0.8738 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4102   -0.8840   -0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2137   -1.3415   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613    0.2877    0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9641    2.3394    1.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2314   -0.5002   -1.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7894   -2.4686   -1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7240   -2.6938   -0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2720    1.3806    1.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4164    2.2000    0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0758    1.3317   -1.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0159   -1.5204   -1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8677   -2.3566   -0.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4157    1.0518    1.4120 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  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  8 17  2  0
 17  4  1  0
 16 10  1  0
  3 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
 11 22  1  0
 12 23  1  0
 14 24  1  0
 15 25  1  0
 16 26  1  0
 17 27  1  0
M  END
Download

PDB for HMDB0245782 (3-(4-Hydroxyphenoxy)benzoic 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       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   15                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   11                                                            
CONECT   15    3   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END
Download

3D PDB for HMDB0245782 (3-(4-Hydroxyphenoxy)benzoic acid)

COMPND    HMDB0245782
HETATM    1  O1  UNL     1      -4.809   1.761  -0.465  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.744   1.613   0.170  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.338   2.592   1.060  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.931   0.427  -0.015  1.00  0.00           C  
HETATM    5  C3  UNL     1      -3.314  -0.567  -0.897  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.516  -1.673  -1.041  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.337  -1.808  -0.320  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.960  -0.810   0.561  1.00  0.00           C  
HETATM    9  O3  UNL     1       0.232  -0.996   1.260  1.00  0.00           O  
HETATM   10  C7  UNL     1       1.456  -0.531   0.718  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.889   0.741   1.003  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.074   1.178   0.472  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.851   0.393  -0.338  1.00  0.00           C  
HETATM   14  O4  UNL     1       5.061   0.854  -0.874  1.00  0.00           O  
HETATM   15  C11 UNL     1       3.410  -0.884  -0.621  1.00  0.00           C  
HETATM   16  C12 UNL     1       2.214  -1.342  -0.092  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.761   0.288   0.699  1.00  0.00           C  
HETATM   18  H1  UNL     1      -2.964   2.339   1.981  1.00  0.00           H  
HETATM   19  H2  UNL     1      -4.231  -0.500  -1.482  1.00  0.00           H  
HETATM   20  H3  UNL     1      -2.789  -2.469  -1.725  1.00  0.00           H  
HETATM   21  H4  UNL     1      -0.724  -2.694  -0.454  1.00  0.00           H  
HETATM   22  H5  UNL     1       1.272   1.381   1.654  1.00  0.00           H  
HETATM   23  H6  UNL     1       3.416   2.200   0.705  1.00  0.00           H  
HETATM   24  H7  UNL     1       5.076   1.332  -1.786  1.00  0.00           H  
HETATM   25  H8  UNL     1       4.016  -1.520  -1.264  1.00  0.00           H  
HETATM   26  H9  UNL     1       1.868  -2.357  -0.320  1.00  0.00           H  
HETATM   27  H10 UNL     1      -1.416   1.052   1.412  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   21
CONECT    8    9   17   17
CONECT    9   10
CONECT   10   11   11   16
CONECT   11   12   22
CONECT   12   13   13   23
CONECT   13   14   15
CONECT   14   24
CONECT   15   16   16   25
CONECT   16   26
CONECT   17   27
END
Download

SMILES for HMDB0245782 (3-(4-Hydroxyphenoxy)benzoic acid)

OC(=O)C1=CC(OC2=CC=C(O)C=C2)=CC=C1
Download

INCHI for HMDB0245782 (3-(4-Hydroxyphenoxy)benzoic acid)

InChI=1S/C13H10O4/c14-10-4-6-11(7-5-10)17-12-3-1-2-9(8-12)13(15)16/h1-8,14H,(H,15,16)
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
3-(4-Hydroxyphenoxy)benzoateGenerator
4'-HO-3-PBacidHMDB
4'-Hydroxy-3-phenoxybenzoic acidHMDB
Chemical FormulaC13H10O4
Average Molecular Weight230.219
Monoisotopic Molecular Weight230.057908802
IUPAC Name3-(4-hydroxyphenoxy)benzoic acid
Traditional Name3-(4-hydroxyphenoxy)benzoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1=CC(OC2=CC=C(O)C=C2)=CC=C1
InChI Identifier
InChI=1S/C13H10O4/c14-10-4-6-11(7-5-10)17-12-3-1-2-9(8-12)13(15)16/h1-8,14H,(H,15,16)
InChI KeyOSGCDVKVZWMYBG-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
  • Benzoic acid or derivatives
  • Benzoic acid
  • Phenoxy compound
  • Benzoyl
  • Phenol ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Ether
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organooxygen 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
logP2.71ALOGPS
logP2.83ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)3.82ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity61.54 m³·mol⁻¹ChemAxon
Polarizability22.61 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]+153.39130932474
DeepCCS[M-H]-150.99530932474
DeepCCS[M-2H]-184.13630932474
DeepCCS[M+Na]+159.44530932474
AllCCS[M+H]+150.732859911
AllCCS[M+H-H2O]+146.732859911
AllCCS[M+NH4]+154.432859911
AllCCS[M+Na]+155.432859911
AllCCS[M-H]-151.732859911
AllCCS[M+Na-2H]-151.332859911
AllCCS[M+HCOO]-151.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-(4-Hydroxyphenoxy)benzoic acidOC(=O)C1=CC(OC2=CC=C(O)C=C2)=CC=C13655.1Standard polar33892256
3-(4-Hydroxyphenoxy)benzoic acidOC(=O)C1=CC(OC2=CC=C(O)C=C2)=CC=C12237.9Standard non polar33892256
3-(4-Hydroxyphenoxy)benzoic acidOC(=O)C1=CC(OC2=CC=C(O)C=C2)=CC=C12247.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-(4-Hydroxyphenoxy)benzoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a5i-1950000000-ece2a103603b7bafb6a42021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(4-Hydroxyphenoxy)benzoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(4-Hydroxyphenoxy)benzoic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(4-Hydroxyphenoxy)benzoic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(4-Hydroxyphenoxy)benzoic acid GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(4-Hydroxyphenoxy)benzoic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(4-Hydroxyphenoxy)benzoic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(4-Hydroxyphenoxy)benzoic acid GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-(4-Hydroxyphenoxy)benzoic acid 42V, Positive-QTOFsplash10-0a4i-1900000000-19e38d1a7645112c790d2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Hydroxyphenoxy)benzoic acid 10V, Positive-QTOFsplash10-001i-0090000000-536117e7990b34210d612021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Hydroxyphenoxy)benzoic acid 20V, Positive-QTOFsplash10-001i-0290000000-31984a7d8705f20e44cd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Hydroxyphenoxy)benzoic acid 40V, Positive-QTOFsplash10-0540-2900000000-4ba83466c18eb96e835f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Hydroxyphenoxy)benzoic acid 10V, Negative-QTOFsplash10-004i-0390000000-b391c7050a9a999574432021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Hydroxyphenoxy)benzoic acid 20V, Negative-QTOFsplash10-000i-0900000000-8fa57b2eb9d9f57438902021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Hydroxyphenoxy)benzoic acid 40V, Negative-QTOFsplash10-0670-2900000000-6223ac2562a694bc27a32021-10-12Wishart 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 ID142149
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound161852
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 ]