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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:01:10 UTC
Update Date2019-07-23 06:29:52 UTC
HMDB IDHMDB0039531
Secondary Accession Numbers
  • HMDB39531
Metabolite Identification
Common NameEthoxyquin
DescriptionEthoxyquin, also known as santoflex or santoquin, belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group. Ethoxyquin is a very strong basic compound (based on its pKa). Ethoxyquin is a potentially toxic compound.
Structure
Data?1563863392
Synonyms
ValueSource
1,2-Dihydro-2,2,4-trimethyl-6-ethoxyquinolineChEBI
1,2-Dihydro-6-ethoxy-2,2,4-trimethylquinolineChEBI
2,2,4-Trimethyl-6-ethoxy-1,2-dihydroquinolineChEBI
6-Ethoxy-1,2-dihydro-2,2,4-trimethylquinolineChEBI
e 324ChEBI
e324ChEBI
EthoxyquineChEBI
Ethyl 2,2,4-trimethyl-1,2-dihydro-6-quinolinyl etherChEBI
(-)-LobelineHMDB
2,2, 4-Trimethyl-6-ethoxy-1,2-dihydroquinolineHMDB
6-(Ethyloxy)-2,2,4-trimethyl-1,2-dihydroquinolineHMDB
6-Ethoxy-1, 2-dihydro-2,2,4-trimethylquinolineHMDB
6-Ethoxy-1,2-dihydro-2,2,4-trimethyl-quinolineHMDB
6-Ethoxy-1,2-dihydro-2,2,4-trimethylquinoline, 9ci, 8ciHMDB
6-Ethoxy-2,2,4-trimethyl-1, 2-dihydroquinolineHMDB
6-Ethoxy-2,2,4-trimethyl-1,2-dihydroquinolineHMDB
6-ETMDQHMDB
Alterungsschutzmittel ecHMDB
Antage awHMDB
Antioxidant ecHMDB
AntoxHMDB
Aries antoxHMDB
Dawe'S nutrigardHMDB
EMQHMDB
EQHMDB
EthoxychinHMDB
LobelineHMDB
NiflexHMDB
Niflex DHMDB
Nix-scaldHMDB
Nocrac awHMDB
Nocrack awHMDB
Permanax 103HMDB
PolyflexHMDB
Quinol edHMDB
SantoflexHMDB
Santoflex aHMDB
Santoflex awHMDB
SantoquinHMDB
SantoquineHMDB
SantoquineqHMDB
Stop-scaldHMDB
Chemical FormulaC14H19NO
Average Molecular Weight217.3068
Monoisotopic Molecular Weight217.146664235
IUPAC Name6-ethoxy-2,2,4-trimethyl-1,2-dihydroquinoline
Traditional Nameethoxyquin
CAS Registry Number91-53-2
SMILES
CCOC1=CC2=C(NC(C)(C)C=C2C)C=C1
InChI Identifier
InChI=1S/C14H19NO/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13/h6-9,15H,5H2,1-4H3
InChI KeyDECIPOUIJURFOJ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassQuinolones and derivatives
Direct ParentHydroquinolones
Alternative Parents
Substituents
  • Dihydroquinolone
  • Dihydroquinoline
  • Alkyl aryl ether
  • Secondary aliphatic/aromatic amine
  • Benzenoid
  • Azacycle
  • Secondary amine
  • Ether
  • Amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

Source:

Role

Environmental role:

Biological role:

Industrial application:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.25 g/LALOGPS
logP4.01ALOGPS
logP3ChemAxon
logS-2.9ALOGPS
pKa (Strongest Basic)5.15ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area21.26 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity69.68 m³·mol⁻¹ChemAxon
Polarizability25.93 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - GC-MS (1 TMS)splash10-00dj-2690000000-2b783a3c0e06c9476b86Spectrum
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-00dj-2690000000-2b783a3c0e06c9476b86Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fki-0920000000-e7b66012b60323079c3cSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-014i-0090000000-a10faf6f2ad9a301d328Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-014i-0090000000-4e661aa96345ca11a4dcSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-014i-0970000000-95e3dd12809eada73bd0Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-0hmw-0910000000-30509ee0b909df1db28bSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-01wb-0900000000-ac750e6f3eb663d9dda4Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-01wb-0900000000-6ac6089762818c098d38Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-02aj-2900000000-8cf867953c6d56b1df7bSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-0159-4900000000-29f53200e56ee7740ec2Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-0159-8900000000-c30df52c0104a240a165Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0190000000-8be63631af40c6c4279aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-1970000000-42c681d6c7c9f7b238feSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fr-1900000000-dec276bdd56140e41f8bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0190000000-421634377cab228d8503Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014r-0980000000-26cd4b9aa32fdb765488Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-0900000000-fade67d3785d3b8dac3bSpectrum
MSMass Spectrum (Electron Ionization)splash10-0uk9-1980000000-25958a756414a6631547Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB019147
KNApSAcK IDNot Available
Chemspider ID3177
KEGG Compound IDC07475
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkEthoxyquin
METLIN IDNot Available
PubChem Compound3293
PDB IDNot Available
ChEBI ID77323
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .