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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:32:07 UTC
Update Date2019-01-11 19:38:38 UTC
HMDB IDHMDB0029696
Secondary Accession Numbers
  • HMDB29696
Metabolite Identification
Common NameMequinol
DescriptionMequinol is found in anise. Mequinol is a drug used in combination with the drug tretinoin in the treatment of liver spots. Mequinol used alone and in higher doses is used as a topical drug for medical depigmentation. (Wikipedia
Structure
Data?1547235518
Synonyms
ValueSource
4-HydroxyanisoleChEMBL
HQMME; hydroxyquinone methyl etherChEMBL
Menthyl anthranilateChEMBL
novo-DermoquinonaChEMBL
Leucodine bChEMBL
BMS-181158P-GuaiacolChEMBL
P-HydroxyanisoleChEMBL
4-MethoxyphenolChEMBL
4HAChEMBL
LeucobasalChEMBL
MechinolumChEMBL
Menthyl anthranilic acidGenerator
1-Hydroxy-4-methoxybenzeneHMDB
4-Methoxy-phenolHMDB
HydroxyanisoleHMDB
Hydroxyquinone methyl etherHMDB
Mequinol, inn, usanHMDB
mono Methyl ether hydroquinoneHMDB
Monomethyl ether hydroquinoneHMDB
P-HydroxymethoxybenzeneHMDB
P-MethoxyphenolHMDB
Para-methoxyphenolHMDB
Chemical FormulaC7H8O2
Average Molecular Weight124.1372
Monoisotopic Molecular Weight124.0524295
IUPAC Name4-methoxyphenol
Traditional Namemethoxyphenol
CAS Registry Number150-76-5
SMILES
COC1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3
InChI KeyNWVVVBRKAWDGAB-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenols and derivatives
Direct ParentMethoxyphenols
Alternative Parents
Substituents
  • Methoxyphenol
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • Alkyl aryl ether
  • Ether
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point53 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility40 mg/mL at 25 °CNot Available
LogP1.58Not Available
Predicted Properties
PropertyValueSource
Water Solubility36.1 g/LALOGPS
logP1.31ALOGPS
logP1.51ChemAxon
logS-0.54ALOGPS
pKa (Strongest Acidic)9.94ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity34.5 m³·mol⁻¹ChemAxon
Polarizability12.76 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00du-9300000000-7365fadaa1b55aee92c0View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-3900000000-b24cf2309ebe14f7ea37View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05gi-8900000000-22bed3d3611c3a5cd0d6View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-3900000000-b406ffca43dc64f80356View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05fr-3900000000-5f100d415313d60a9ba0View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00du-9300000000-7365fadaa1b55aee92c0View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-3900000000-b24cf2309ebe14f7ea37View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05gi-8900000000-22bed3d3611c3a5cd0d6View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-3900000000-b406ffca43dc64f80356View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05fr-3900000000-5f100d415313d60a9ba0View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-7900000000-55f898f30c9805b4268eView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00ea-6900000000-adc42694c52a9cf1ab97View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-3d4bc54dec9d0d2bf71dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-1900000000-cd190cc17b12c804fb8dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0691-9200000000-f98954ef6d73d4d0fc19View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-3cb1894d95675088e7b2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0900000000-125ba3d5d60e387415e5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9600000000-c374964c5ebd2e35933eView in MoNA
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
FoodDB IDFDB000886
KNApSAcK IDC00035022
Chemspider ID8665
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMequinol
METLIN IDNot Available
PubChem Compound9015
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .