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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-13 11:40:11 UTC

Update Date

2019-07-23 06:35:05 UTC

HMDB ID

HMDB0041807

Secondary Accession Numbers

HMDB41807

Metabolite Identification

Common Name

3-Phenoxybenzoic acid

Description

3-Phenoxybenzoic acid, also known as 3-carboxybiphenyl ether or 3-PHOC6H4CO2H, 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. 3-Phenoxybenzoic acid has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 3-phenoxybenzoic acid a potential biomarker for the consumption of these foods. 3-Phenoxybenzoic acid is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 3-Phenoxybenzoic acid.

Structure

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


  Mrv1652304062013052D          

 16 17  0  0  0  0            999 V2000
   -0.7145    2.0625    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
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041807

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H10O3/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H,(H,14,15)

> <INCHI_KEY>
NXTDJHZGHOFSQG-UHFFFAOYSA-N

> <FORMULA>
C13H10O3

> <MOLECULAR_WEIGHT>
214.2167

> <EXACT_MASS>
214.062994186

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
21.519671421445455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-phenoxybenzoic acid

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
3.131115907

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.823644835738906

> <JCHEM_PKA_STRONGEST_BASIC>
-3.696728971357674

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
59.555000000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
M-phenoxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   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   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.000  13.860   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.667  13.860   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    6                                                       
CONECT    3    1    7                                                       
CONECT    4    5    8                                                       
CONECT    5    4   10                                                       
CONECT    6    2   11                                                       
CONECT    7    3   11                                                       
CONECT    8    4   12                                                       
CONECT    9   10   12                                                       
CONECT   10    5    9   13                                                  
CONECT   11    6    7   16                                                  
CONECT   12    8    9   16                                                  
CONECT   13   10   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   11   12                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0041807
HETATM    1  O1  UNL     1       4.355   1.393  -0.633  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.107   1.331  -0.538  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.373   2.482  -0.588  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.481   0.025  -0.377  1.00  0.00           C  
HETATM    5  C3  UNL     1       3.286  -1.101  -0.335  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.676  -2.329  -0.182  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.316  -2.466  -0.072  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.517  -1.352  -0.115  1.00  0.00           C  
HETATM    9  O3  UNL     1      -0.839  -1.511  -0.004  1.00  0.00           O  
HETATM   10  C7  UNL     1      -1.781  -0.526  -0.024  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.355  -0.119  -1.208  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.305   0.878  -1.200  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.733   1.515  -0.051  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.144   1.089   1.120  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.194   0.096   1.135  1.00  0.00           C  
HETATM   16  C13 UNL     1       1.118  -0.131  -0.266  1.00  0.00           C  
HETATM   17  H1  UNL     1       2.494   3.281   0.021  1.00  0.00           H  
HETATM   18  H2  UNL     1       4.368  -0.991  -0.422  1.00  0.00           H  
HETATM   19  H3  UNL     1       3.358  -3.182  -0.155  1.00  0.00           H  
HETATM   20  H4  UNL     1       0.934  -3.476   0.045  1.00  0.00           H  
HETATM   21  H5  UNL     1      -2.075  -0.568  -2.160  1.00  0.00           H  
HETATM   22  H6  UNL     1      -3.772   1.214  -2.134  1.00  0.00           H  
HETATM   23  H7  UNL     1      -4.484   2.297  -0.081  1.00  0.00           H  
HETATM   24  H8  UNL     1      -3.443   1.553   2.036  1.00  0.00           H  
HETATM   25  H9  UNL     1      -1.778  -0.179   2.115  1.00  0.00           H  
HETATM   26  H10 UNL     1       0.517   0.776  -0.304  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   17
CONECT    4    5    5   16
CONECT    5    6   18
CONECT    6    7    7   19
CONECT    7    8   20
CONECT    8    9   16   16
CONECT    9   10
CONECT   10   11   11   15
CONECT   11   12   21
CONECT   12   13   13   22
CONECT   13   14   23
CONECT   14   15   15   24
CONECT   15   25
CONECT   16   26
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Carboxybiphenyl ether	ChEBI
3-Carboxydiphenyl ether	ChEBI
3-PHOC6H4CO2H	ChEBI
3-PHOC6H4COOH	ChEBI
Diphenyl ether 3-carboxylic acid	ChEBI
m-Carboxydiphenyl ether	ChEBI
m-Phenoxybenzoic acid	ChEBI
Meta-phenoxybenzoic acid	ChEBI
Diphenyl ether 3-carboxylate	Generator
m-Phenoxybenzoate	Generator
Meta-phenoxybenzoate	Generator
3-Phenoxybenzoate	Generator
m-(Phenyloxy)benzoic acid	HMDB
3-PBA	HMDB

Chemical Formula

C₁₃H₁₀O₃

Average Molecular Weight

214.2167

Monoisotopic Molecular Weight

214.062994186

IUPAC Name

3-phenoxybenzoic acid

Traditional Name

M-phenoxybenzoic acid

CAS Registry Number

3739-38-6

SMILES

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

InChI Identifier

InChI=1S/C13H10O3/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H,(H,14,15)

InChI Key

NXTDJHZGHOFSQG-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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylethers

Direct Parent

Diphenylethers

Alternative Parents

Substituents

Diphenylether
Diaryl ether
Benzoic acid or derivatives
Benzoic acid
Phenoxy compound
Benzoyl
Phenol ether
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Organic oxygen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

phenoxybenzoic acid (CHEBI:72631 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0041807)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	149 - 150 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	3.91	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.12 g/L	ALOGPS
logP	3.41	ALOGPS
logP	3.13	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	3.82	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	59.56 m³·mol⁻¹	ChemAxon
Polarizability	21.52 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
DarkChem	[M+H]+	149.285	31661259
DarkChem	[M-H]-	147.715	31661259
DeepCCS	[M+H]+	146.058	30932474
DeepCCS	[M-H]-	143.663	30932474
DeepCCS	[M-2H]-	176.993	30932474
DeepCCS	[M+Na]+	151.971	30932474
AllCCS	[M+H]+	146.7	32859911
AllCCS	[M+H-H2O]+	142.6	32859911
AllCCS	[M+NH4]+	150.6	32859911
AllCCS	[M+Na]+	151.7	32859911
AllCCS	[M-H]-	147.8	32859911
AllCCS	[M+Na-2H]-	147.5	32859911
AllCCS	[M+HCOO]-	147.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Phenoxybenzoic acid	OC(=O)C1=CC(OC2=CC=CC=C2)=CC=C1	3170.8	Standard polar	33892256
3-Phenoxybenzoic acid	OC(=O)C1=CC(OC2=CC=CC=C2)=CC=C1	1864.0	Standard non polar	33892256
3-Phenoxybenzoic acid	OC(=O)C1=CC(OC2=CC=CC=C2)=CC=C1	1898.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Phenoxybenzoic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=CC(OC2=CC=CC=C2)=C1	1988.2	Semi standard non polar	33892256
3-Phenoxybenzoic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC(OC2=CC=CC=C2)=C1	2246.4	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 - 3-Phenoxybenzoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ot-1910000000-af509ed79042bc0a02c3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Phenoxybenzoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-00dj-8940000000-9b1bea120465bcb8c9b1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Phenoxybenzoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Phenoxybenzoic acid LC-ESI-QTOF , negative-QTOF	splash10-03xr-0490000000-e5bc2c37a41ce0909c5d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Phenoxybenzoic acid LC-ESI-ITFT , negative-QTOF	splash10-014i-0900000000-c1d77b65d6a9369e9c26	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Phenoxybenzoic acid LC-ESI-ITFT , negative-QTOF	splash10-03di-0190000000-fd2a3f5f6b6d2a2d2368	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Phenoxybenzoic acid LC-ESI-ITFT , negative-QTOF	splash10-02tc-5940000000-0ae711d67fb6f376b445	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Phenoxybenzoic acid LC-ESI-ITFT , negative-QTOF	splash10-0006-9100000000-3bf285923fcc937e2402	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Phenoxybenzoic acid LC-ESI-ITFT , negative-QTOF	splash10-0006-9000000000-ad5313a9ac3db52aaac3	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Phenoxybenzoic acid LC-ESI-ITFT , negative-QTOF	splash10-0006-9000000000-e3890ff580dc3e9b9cc6	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Phenoxybenzoic acid LC-ESI-ITFT , negative-QTOF	splash10-0006-9000000000-e3890ff580dc3e9b9cc6	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Phenoxybenzoic acid LC-ESI-ITFT , negative-QTOF	splash10-03di-0090000000-05e92409776e9fea1f1e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Phenoxybenzoic acid LC-ESI-ITFT , negative-QTOF	splash10-02tc-5940000000-635aff2a135b2cdf24a3	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Phenoxybenzoic acid LC-ESI-ITFT , negative-QTOF	splash10-0006-9100000000-095fc2290ccda6d6866c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Phenoxybenzoic acid LC-ESI-ITFT , negative-QTOF	splash10-0006-9000000000-e3890ff580dc3e9b9cc6	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Phenoxybenzoic acid LC-ESI-ITFT , negative-QTOF	splash10-0006-9000000000-e3890ff580dc3e9b9cc6	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Phenoxybenzoic acid LC-ESI-ITFT , negative-QTOF	splash10-0006-9000000000-e3890ff580dc3e9b9cc6	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Phenoxybenzoic acid LC-ESI-ITFT , negative-QTOF	splash10-014i-0900000000-d4368a2905a08117f48f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Phenoxybenzoic acid LC-ESI-ITFT , positive-QTOF	splash10-00di-0900000000-8b24297a055db23ae616	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Phenoxybenzoic acid LC-ESI-ITFT , positive-QTOF	splash10-00di-0900000000-74109ff0b9ade2a2bae9	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Phenoxybenzoic acid LC-ESI-ITFT , positive-QTOF	splash10-00di-0900000000-db528ca088a46b528c2c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Phenoxybenzoic acid 30V, Positive-QTOF	splash10-00di-0900000000-74109ff0b9ade2a2bae9	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Phenoxybenzoic acid 10V, Positive-QTOF	splash10-014i-0090000000-fd730d27c745ebb99a81	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Phenoxybenzoic acid 20V, Positive-QTOF	splash10-014i-0290000000-a0bc3b27f936068c774f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Phenoxybenzoic acid 40V, Positive-QTOF	splash10-0udi-9200000000-2c86704a8458f6b109fc	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Phenoxybenzoic acid 10V, Negative-QTOF	splash10-03di-0390000000-0d55c038aee8033d63e4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Phenoxybenzoic acid 20V, Negative-QTOF	splash10-02t9-0950000000-77ebbbde6ca10d542f00	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Phenoxybenzoic acid 40V, Negative-QTOF	splash10-0006-9500000000-64c50a5f77e2d3e9dd75	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB111667

KNApSAcK ID

Not Available

Chemspider ID

18409

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

19539

PDB ID

Not Available

ChEBI ID

72631

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

Ueyama J, Kimata A, Kamijima M, Hamajima N, Ito Y, Suzuki K, Inoue T, Yamamoto K, Takagi K, Saito I, Miyamoto K, Hasegawa T, Kondo T: Urinary excretion of 3-phenoxybenzoic acid in middle-aged and elderly general population of Japan. Environ Res. 2009 Feb;109(2):175-80. doi: 10.1016/j.envres.2008.09.006. Epub 2008 Dec 9. [PubMed:19081088 ]
Laffin B, Chavez M, Pine M: The pyrethroid metabolites 3-phenoxybenzoic acid and 3-phenoxybenzyl alcohol do not exhibit estrogenic activity in the MCF-7 human breast carcinoma cell line or Sprague-Dawley rats. Toxicology. 2010 Jan 12;267(1-3):39-44. doi: 10.1016/j.tox.2009.10.003. Epub 2009 Oct 21. [PubMed:19853000 ]
Chuang JC, Van Emon JM, Trejo RM, Durnford J: Biological monitoring of 3-phenoxybenzoic acid in urine by an enzyme-linked immunosorbent assay. Talanta. 2011 Feb 15;83(5):1317-23. doi: 10.1016/j.talanta.2010.07.077. Epub 2010 Aug 6. [PubMed:21238715 ]
Ahn KC, Gee SJ, Kim HJ, Aronov PA, Vega H, Krieger RI, Hammock BD: Immunochemical analysis of 3-phenoxybenzoic acid, a biomarker of forestry worker exposure to pyrethroid insecticides. Anal Bioanal Chem. 2011 Sep;401(4):1285-93. doi: 10.1007/s00216-011-5184-z. Epub 2011 Jun 30. [PubMed:21717113 ]
Fortes C, Mastroeni S, Pilla MA, Antonelli G, Lunghini L, Aprea C: The relation between dietary habits and urinary levels of 3-phenoxybenzoic acid, a pyrethroid metabolite. Food Chem Toxicol. 2013 Feb;52:91-6. doi: 10.1016/j.fct.2012.10.035. Epub 2012 Nov 9. [PubMed:23146693 ]

Showing metabocard for 3-Phenoxybenzoic acid (HMDB0041807)

MOL for HMDB0041807 (3-Phenoxybenzoic acid)

3D MOL for HMDB0041807 (3-Phenoxybenzoic acid)

3D SDF for HMDB0041807 (3-Phenoxybenzoic acid)

3D-SDF for HMDB0041807 (3-Phenoxybenzoic acid)

PDB for HMDB0041807 (3-Phenoxybenzoic acid)

3D PDB for HMDB0041807 (3-Phenoxybenzoic acid)

SMILES for HMDB0041807 (3-Phenoxybenzoic acid)

INCHI for HMDB0041807 (3-Phenoxybenzoic acid)

Structure for HMDB0041807 (3-Phenoxybenzoic acid)

3D Structure for HMDB0041807 (3-Phenoxybenzoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra