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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:50:05 UTC

Update Date

2021-09-26 22:54:27 UTC

HMDB ID

HMDB0245782

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-(4-Hydroxyphenoxy)benzoic acid

Description

3-(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

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


  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

$$$$

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

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

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(4-Hydroxyphenoxy)benzoate	Generator
4'-HO-3-PBacid	HMDB
4'-Hydroxy-3-phenoxybenzoic acid	HMDB

Chemical Formula

C₁₃H₁₀O₄

Average Molecular Weight

230.219

Monoisotopic Molecular Weight

230.057908802

IUPAC Name

3-(4-hydroxyphenoxy)benzoic acid

Traditional Name

3-(4-hydroxyphenoxy)benzoic acid

CAS Registry Number

Not 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 Key

OSGCDVKVZWMYBG-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
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 Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.71	ALOGPS
logP	2.83	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.82	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	61.54 m³·mol⁻¹	ChemAxon
Polarizability	22.61 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]+	153.391	30932474
DeepCCS	[M-H]-	150.995	30932474
DeepCCS	[M-2H]-	184.136	30932474
DeepCCS	[M+Na]+	159.445	30932474
AllCCS	[M+H]+	150.7	32859911
AllCCS	[M+H-H2O]+	146.7	32859911
AllCCS	[M+NH4]+	154.4	32859911
AllCCS	[M+Na]+	155.4	32859911
AllCCS	[M-H]-	151.7	32859911
AllCCS	[M+Na-2H]-	151.3	32859911
AllCCS	[M+HCOO]-	151.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.9439 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.58 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1819.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	367.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	151.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	213.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	319.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	519.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	510.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	87.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1060.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	427.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1130.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	325.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	380.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	350.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	148.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	72.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-(4-Hydroxyphenoxy)benzoic acid	OC(=O)C1=CC(OC2=CC=C(O)C=C2)=CC=C1	3655.1	Standard polar	33892256
3-(4-Hydroxyphenoxy)benzoic acid	OC(=O)C1=CC(OC2=CC=C(O)C=C2)=CC=C1	2237.9	Standard non polar	33892256
3-(4-Hydroxyphenoxy)benzoic acid	OC(=O)C1=CC(OC2=CC=C(O)C=C2)=CC=C1	2247.1	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-(4-Hydroxyphenoxy)benzoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a5i-1950000000-ece2a103603b7bafb6a4	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(4-Hydroxyphenoxy)benzoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(4-Hydroxyphenoxy)benzoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(4-Hydroxyphenoxy)benzoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(4-Hydroxyphenoxy)benzoic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(4-Hydroxyphenoxy)benzoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(4-Hydroxyphenoxy)benzoic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(4-Hydroxyphenoxy)benzoic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	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-(4-Hydroxyphenoxy)benzoic acid 42V, Positive-QTOF	splash10-0a4i-1900000000-19e38d1a7645112c790d	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxyphenoxy)benzoic acid 10V, Positive-QTOF	splash10-001i-0090000000-536117e7990b34210d61	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxyphenoxy)benzoic acid 20V, Positive-QTOF	splash10-001i-0290000000-31984a7d8705f20e44cd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxyphenoxy)benzoic acid 40V, Positive-QTOF	splash10-0540-2900000000-4ba83466c18eb96e835f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxyphenoxy)benzoic acid 10V, Negative-QTOF	splash10-004i-0390000000-b391c7050a9a99957443	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxyphenoxy)benzoic acid 20V, Negative-QTOF	splash10-000i-0900000000-8fa57b2eb9d9f5743890	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxyphenoxy)benzoic acid 40V, Negative-QTOF	splash10-0670-2900000000-6223ac2562a694bc27a3	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

142149

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

161852

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

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

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

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

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

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

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

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

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

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

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

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra