Ethoxyquin
Star0
This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Ethoxyquin
- DrugBank Accession Number
- DB16866
- Background
Not Available
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 217.312
Monoisotopic: 217.146664236 - Chemical Formula
- C14H19NO
- Synonyms
- 6-Ethoxy-2,2,4-trimethyl-1,2-dihydroquinoline
- External IDs
- NSC-6795
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 9T1410R4OR
- CAS number
- 91-53-2
- InChI Key
- DECIPOUIJURFOJ-UHFFFAOYSA-N
- InChI
- 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
- IUPAC Name
- 6-ethoxy-2,2,4-trimethyl-1,2-dihydroquinoline
- SMILES
- CCOC1=CC2=C(NC(C)(C)C=C2C)C=C1
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0039531
- ChemSpider
- 3177
- 1314354
- ChEBI
- 77323
- ChEMBL
- CHEMBL172064
- ZINC
- ZINC000003872521
- Wikipedia
- Ethoxyquin
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.247 mg/mL ALOGPS logP 4.01 ALOGPS logP 3 Chemaxon logS -2.9 ALOGPS pKa (Strongest Basic) 5.15 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 21.26 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 69.68 m3·mol-1 Chemaxon Polarizability 25.93 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0190000000-bf23040226940b069aef Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0290000000-614a2851c85d17895434 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0970000000-dbaefdf2117a1eae33df Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0900000000-47df09345e5f6757742d Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0089-0900000000-3044cea72d426dfcdcb3 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0900000000-868e8439e6be68476d57 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 162.0574624 predictedDarkChem Lite v0.1.0 [M-H]- 151.9910507 predictedDarkChem Lite v0.1.0 [M-H]- 162.3667624 predictedDarkChem Lite v0.1.0 [M-H]- 153.37392 predictedDeepCCS 1.0 (2019) [M+H]+ 162.6663624 predictedDarkChem Lite v0.1.0 [M+H]+ 155.0654837 predictedDarkChem Lite v0.1.0 [M+H]+ 162.9825624 predictedDarkChem Lite v0.1.0 [M+H]+ 155.73189 predictedDeepCCS 1.0 (2019) [M+Na]+ 162.2593624 predictedDarkChem Lite v0.1.0 [M+Na]+ 165.2695636 predictedDarkChem Lite v0.1.0 [M+Na]+ 161.82504 predictedDeepCCS 1.0 (2019)
Drug created at July 26, 2022 18:07 / Updated at December 01, 2022 11:31