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Showing metabocard for Phenoxyacetic acid (HMDB0031609)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:20 UTC
Update Date2023-02-21 17:20:59 UTC
HMDB IDHMDB0031609
Secondary Accession Numbers
  • HMDB31609
Metabolite Identification
Common NamePhenoxyacetic acid
DescriptionPhenoxyacetic acid, also known as phenoxyacetate or POA, belongs to the class of organic compounds known as phenoxyacetic acid derivatives. Phenoxyacetic acid derivatives are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative. In humans, phenoxyacetic acid is involved in the rosiglitazone metabolism pathway. Phenoxyacetic acid is a sweet and sour tasting compound. Phenoxyacetic acid has been detected, but not quantified in, cocoa and cocoa products and cocoa beans (Theobroma cacao). This could make phenoxyacetic acid a potential biomarker for the consumption of these foods. Phenoxyacetic acid is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a small amount of articles have been published on Phenoxyacetic acid.
Structure
Data?1677000059
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031609 (Phenoxyacetic acid)


  Mrv0541 05061306022D          

 11 11  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   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
    0.0000    0.0000    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
    0.0000    0.8250    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    1.2375    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
   -0.7145    3.7125    0.0000 O   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
    0.7145    2.0625    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
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
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3D MOL for HMDB0031609 (Phenoxyacetic acid)

HMDB0031609
     RDKit          3D
Phenoxyacetic acid
 19 19  0  0  0  0  0  0  0  0999 V2000
    4.1830    1.2180    0.1199 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2600    0.3769    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382   -0.9660   -0.1706 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8513    0.8226    0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0113   -0.2754   -0.0277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3602   -0.2517    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0314    0.9313    0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4096    0.9100    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1327   -0.2597    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4388   -1.4331   -0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0587   -1.4320   -0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4231   -1.3816    0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7445    1.3431    1.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6439    1.5771   -0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5076    1.8881    0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9370    1.8662    0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2266   -0.2092    0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0036   -2.3487   -0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5492   -2.3758   -0.2895 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  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
M  END
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3D SDF for HMDB0031609 (Phenoxyacetic acid)


  Mrv0541 05061306022D          

 11 11  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   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
    0.0000    0.0000    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
    0.0000    0.8250    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    1.2375    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
   -0.7145    3.7125    0.0000 O   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
    0.7145    2.0625    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
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031609

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)COC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)

> <INCHI_KEY>
LCPDWSOZIOUXRV-UHFFFAOYSA-N

> <FORMULA>
C8H8O3

> <MOLECULAR_WEIGHT>
152.1473

> <EXACT_MASS>
152.047344122

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.934708183524695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-phenoxyacetic acid

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
1.2935578586666665

> <ALOGPS_LOGS>
-1.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6972195891353126

> <JCHEM_PKA_STRONGEST_BASIC>
-4.889363118851274

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
38.6058

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenoxyacetic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0031609 (Phenoxyacetic acid)

HMDB0031609
     RDKit          3D
Phenoxyacetic acid
 19 19  0  0  0  0  0  0  0  0999 V2000
    4.1830    1.2180    0.1199 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2600    0.3769    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382   -0.9660   -0.1706 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8513    0.8226    0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0113   -0.2754   -0.0277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3602   -0.2517    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0314    0.9313    0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4096    0.9100    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1327   -0.2597    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4388   -1.4331   -0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0587   -1.4320   -0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4231   -1.3816    0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7445    1.3431    1.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6439    1.5771   -0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5076    1.8881    0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9370    1.8662    0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2266   -0.2092    0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0036   -2.3487   -0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5492   -2.3758   -0.2895 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  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
M  END
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PDB for HMDB0031609 (Phenoxyacetic acid)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   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  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    7                                                       
CONECT    5    3    7                                                       
CONECT    6    8   11                                                       
CONECT    7    4    5   11                                                  
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6    7                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0031609 (Phenoxyacetic acid)

COMPND    HMDB0031609
HETATM    1  O1  UNL     1       4.183   1.218   0.120  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.260   0.377   0.021  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.538  -0.966  -0.171  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.851   0.823   0.109  1.00  0.00           C  
HETATM    5  O3  UNL     1       1.011  -0.275  -0.028  1.00  0.00           O  
HETATM    6  C3  UNL     1      -0.360  -0.252   0.001  1.00  0.00           C  
HETATM    7  C4  UNL     1      -1.031   0.931   0.178  1.00  0.00           C  
HETATM    8  C5  UNL     1      -2.410   0.910   0.201  1.00  0.00           C  
HETATM    9  C6  UNL     1      -3.133  -0.260   0.052  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.439  -1.433  -0.124  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.059  -1.432  -0.149  1.00  0.00           C  
HETATM   12  H1  UNL     1       4.423  -1.382   0.091  1.00  0.00           H  
HETATM   13  H2  UNL     1       1.745   1.343   1.093  1.00  0.00           H  
HETATM   14  H3  UNL     1       1.644   1.577  -0.679  1.00  0.00           H  
HETATM   15  H4  UNL     1      -0.508   1.888   0.301  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.937   1.866   0.343  1.00  0.00           H  
HETATM   17  H6  UNL     1      -4.227  -0.209   0.079  1.00  0.00           H  
HETATM   18  H7  UNL     1      -3.004  -2.349  -0.240  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.549  -2.376  -0.290  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   12
CONECT    4    5   13   14
CONECT    5    6
CONECT    6    7    7   11
CONECT    7    8   15
CONECT    8    9    9   16
CONECT    9   10   17
CONECT   10   11   11   18
CONECT   11   19
END
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SMILES for HMDB0031609 (Phenoxyacetic acid)

OC(=O)COC1=CC=CC=C1
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INCHI for HMDB0031609 (Phenoxyacetic acid)

InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Glycol acid phenyl etherChEBI
Phenoxacetic acidChEBI
PhenoxyacetateChEBI
PhenoxyessigsaeureChEBI
Phenoxyethanoic acidChEBI
POAChEBI
PhenoxacetateGenerator
PhenoxyethanoateGenerator
POA CPDMeSH
2-Phenoxy-acetic acidHMDB
FEMA 2872HMDB
Glycolic acid phenyl etherHMDB
Glycolic acid, phenyl etherHMDB
Glycollic acid phenyl etherHMDB
O-Phenylglycolic acidHMDB
Phenoxy acetic acidHMDB
Phenoxy-acetic acidHMDB
Phenxoyacetic acidHMDB
Phenyl ether glycolic acidHMDB
Phenoxyacetic acidKEGG
Phenoxyacetate derivativeGenerator
Chemical FormulaC8H8O3
Average Molecular Weight152.1473
Monoisotopic Molecular Weight152.047344122
IUPAC Name2-phenoxyacetic acid
Traditional Namephenoxyacetic acid
CAS Registry Number122-59-8
SMILES
OC(=O)COC1=CC=CC=C1
InChI Identifier
InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
InChI KeyLCPDWSOZIOUXRV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenoxyacetic acid derivatives. Phenoxyacetic acid derivatives are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenoxyacetic acid derivatives
Direct ParentPhenoxyacetic acid derivatives
Alternative Parents
Substituents
  • Phenoxyacetate
  • Phenoxy compound
  • Phenol ether
  • Alkyl aryl ether
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Industrial applicationBiological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point98 - 99 °CNot Available
Boiling Point285.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility12 mg/mL at 10 °CNot Available
LogP1.34Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility5.24 g/LALOGPS
logP1.48ALOGPS
logP1.29ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)3.7ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity38.61 m³·mol⁻¹ChemAxon
Polarizability14.93 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+133.49931661259
DarkChem[M-H]-128.14531661259
DeepCCS[M+H]+130.630932474
DeepCCS[M-H]-127.20530932474
DeepCCS[M-2H]-164.34430932474
DeepCCS[M+Na]+139.73130932474
AllCCS[M+H]+132.132859911
AllCCS[M+H-H2O]+127.732859911
AllCCS[M+NH4]+136.332859911
AllCCS[M+Na]+137.532859911
AllCCS[M-H]-130.232859911
AllCCS[M+Na-2H]-131.632859911
AllCCS[M+HCOO]-133.132859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.3.48 minutes32390414
Predicted by Siyang on May 30, 202211.66 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.89 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid47.5 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1609.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid400.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid141.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid247.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid179.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid435.8 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid499.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)119.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid923.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid366.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1102.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid302.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid351.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate451.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA287.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water100.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Phenoxyacetic acidOC(=O)COC1=CC=CC=C12509.2Standard polar33892256
Phenoxyacetic acidOC(=O)COC1=CC=CC=C11317.5Standard non polar33892256
Phenoxyacetic acidOC(=O)COC1=CC=CC=C11394.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Phenoxyacetic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)COC1=CC=CC=C11422.4Semi standard non polar33892256
Phenoxyacetic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)COC1=CC=CC=C11647.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Phenoxyacetic acid EI-B (Non-derivatized)splash10-0ufr-9300000000-7ad28b74c9749c6a27fb2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Phenoxyacetic acid EI-B (Non-derivatized)splash10-00rl-2920000000-ccf47f028186b228d2362017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Phenoxyacetic acid GC-EI-TOF (Non-derivatized)splash10-00ku-3910000000-809db140994c447b13142017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Phenoxyacetic acid EI-B (Non-derivatized)splash10-0ufr-9300000000-7ad28b74c9749c6a27fb2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Phenoxyacetic acid EI-B (Non-derivatized)splash10-00rl-2920000000-ccf47f028186b228d2362018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Phenoxyacetic acid GC-EI-TOF (Non-derivatized)splash10-00ku-3910000000-809db140994c447b13142018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Phenoxyacetic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0k96-9600000000-0b1c392df3d6c30c93ed2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Phenoxyacetic acid GC-MS (1 TMS) - 70eV, Positivesplash10-0609-9210000000-e9bbb8d403c568e9a2f12017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Phenoxyacetic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Phenoxyacetic acid LC-ESI-QQ , negative-QTOFsplash10-0udi-2900000000-8b8c5b741f385415e1bb2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Phenoxyacetic acid LC-ESI-QQ , negative-QTOFsplash10-0006-9100000000-27d995b989f69c80f2ec2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Phenoxyacetic acid LC-ESI-QQ , negative-QTOFsplash10-0006-9000000000-6f469cdc95e10cb50c992017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Phenoxyacetic acid LC-ESI-QQ , negative-QTOFsplash10-0006-9000000000-d3491d871372f4c0b4ad2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Phenoxyacetic acid LC-ESI-QQ , negative-QTOFsplash10-0006-9000000000-60b44595fb61c23d6b2f2017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenoxyacetic acid 10V, Positive-QTOFsplash10-0udi-0900000000-10882b67af18ede7a4382015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenoxyacetic acid 20V, Positive-QTOFsplash10-0f79-0900000000-e21c3daae68a323b89c82015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenoxyacetic acid 40V, Positive-QTOFsplash10-0fbi-9400000000-a7b4ff30d1892c67113d2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenoxyacetic acid 10V, Negative-QTOFsplash10-0udi-0900000000-ee72908afbf7bb97e3352015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenoxyacetic acid 20V, Negative-QTOFsplash10-0udi-0900000000-179cbb3fbb78fa35dec72015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenoxyacetic acid 40V, Negative-QTOFsplash10-0ke9-9700000000-671d63b736938e0ce2892015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenoxyacetic acid 10V, Positive-QTOFsplash10-0f79-0900000000-354976721016ca0ec09d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenoxyacetic acid 20V, Positive-QTOFsplash10-056r-9500000000-42bcfb8ed625596a4c602021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenoxyacetic acid 40V, Positive-QTOFsplash10-004i-9000000000-0472014d1afd9430461d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenoxyacetic acid 10V, Negative-QTOFsplash10-0udi-0900000000-aa3e4aa5a7bfc3b3c8322021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenoxyacetic acid 20V, Negative-QTOFsplash10-0a4i-1900000000-45a1aa986c61c7039bc62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenoxyacetic acid 40V, Negative-QTOFsplash10-004i-9000000000-973545fead4d7effef6c2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008245
KNApSAcK IDNot Available
Chemspider ID18107
KEGG Compound IDC02181
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPhenoxyacetic acid
METLIN IDNot Available
PubChem Compound19188
PDB IDNot Available
ChEBI ID8075
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1033781
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Pritchard JB: Toxic substances and cell membrane function. Fed Proc. 1979 Jul;38(8):2220-5. [PubMed:221276 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .