metabolite

Showing entry for 2-(3-hydroxyphenyl)-ethanol

Identification

PhytoHub ID
PHUB002609
Name
2-(3-hydroxyphenyl)-ethanol
Systematic Name
2-(3-hydroxyphenyl)-ethanol
Synonyms
Not Available
CAS Number
Not Available
Average Mass
138.166
Monoisotopic Mass
138.068079562
Chemical Formula
C8H10O2
IUPAC Name
3-(2-hydroxyethyl)phenol
InChI Key
AMQIPHZFLIDOCB-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C8H10O2/c9-5-4-7-2-1-3-8(10)6-7/h1-3,6,9-10H,4-5H2
SMILES
OCCC1=CC=CC(O)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.44e+01 g/l
LogS (ALOGPS)
-0.75
LogP (ALOGPS)
0.83
Hydrogen Acceptors
2
Hydrogen Donors
2
Rotatable Bond Count
2
Polar Surface Area
40.46
Refractivity
39.6098
Polarizability
14.812304315863951
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.422770555691474
pKa (strongest acidic)
10.057053446685627
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
(Poly)phenol metabolites
Class
Phenolic acid metabolites
Sub-class
Miscellaneous phenolic acid metabolites

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dr-0900000000-843e286d481c22c4c8ee2018-04-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-1900000000-bbc24882776548fed7802018-04-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0096-9200000000-43a32d84be2ac37c6b402018-04-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-6df6489f2513f967a6672018-04-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-0900000000-c004970edcf6729f933f2018-04-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05mo-9700000000-01b35cc5be0ff783b0fe2018-04-06View Spectrum

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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