Fentonium
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Identification
- Generic Name
- Fentonium
- DrugBank Accession Number
- DB08978
- Background
Fentonium is an atropine derivative.
- Type
- Small Molecule
- Groups
- Withdrawn
- Structure
- Weight
- Average: 484.615
Monoisotopic: 484.248234999 - Chemical Formula
- C31H34NO4
- Synonyms
- Not Available
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
Products
- Drug product information from 10+ global regionsOur datasets provide approved product information including:dosage, form, labeller, route of administration, and marketing period.Access drug product information from over 10 global regions.
- Product Ingredients
Ingredient UNII CAS InChI Key Fentonium bromide XS152O7VCZ 5868-06-4 MPLNGQBULSHWQW-QRAMOEPWSA-M
Categories
- ATC Codes
- A03BB04 — Fentonium
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbonyl compounds
- Direct Parent
- Alkyl-phenylketones
- Alternative Parents
- Biphenyls and derivatives / Tropane alkaloids / Aryl alkyl ketones / Benzoyl derivatives / Beta hydroxy acids and derivatives / Piperidines / N-alkylpyrrolidines / Tetraalkylammonium salts / Alpha-amino ketones / Carboxylic acid esters show 9 more
- Substituents
- Alcohol / Alkyl-phenylketone / Alpha-aminoketone / Amine / Aromatic heteropolycyclic compound / Aryl alkyl ketone / Azacycle / Benzenoid / Benzoyl / Beta-hydroxy acid show 21 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 26BF4S8FO5
- CAS number
- 34786-74-8
- InChI Key
- CSYZZFNWCDOVIM-OCTNZTSRSA-N
- InChI
- InChI=1S/C31H34NO4/c1-32(20-30(34)25-14-12-23(13-15-25)22-8-4-2-5-9-22)26-16-17-27(32)19-28(18-26)36-31(35)29(21-33)24-10-6-3-7-11-24/h2-15,26-29,33H,16-21H2,1H3/q+1/t26-,27+,28+,29-,32?/m1/s1
- IUPAC Name
- (1R,3R,5S)-8-(2-{[1,1'-biphenyl]-4-yl}-2-oxoethyl)-3-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-8-methyl-8-azabicyclo[3.2.1]octan-8-ium
- SMILES
- [H][C@](CO)(C(=O)O[C@]1([H])C[C@]2([H])CC[C@]([H])(C1)[N+]2(C)CC(=O)C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=CC=C1
References
- Synthesis Reference
U.S. Patent 3,356,682.
- General References
- Not Available
- External Links
- KEGG Drug
- D07951
- PubChem Compound
- 10347880
- PubChem Substance
- 310264939
- ChemSpider
- 32701605
- ChEBI
- 135781
- ChEMBL
- CHEMBL3989849
- ZINC
- ZINC000100368269
- Wikipedia
- Fentonium
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting point (°C) 193-194 U.S. Patent 3,356,682. - Predicted Properties
Property Value Source Water Solubility 5.82e-05 mg/mL ALOGPS logP 2.83 ALOGPS logP 0.29 Chemaxon logS -7 ALOGPS pKa (Strongest Acidic) 15.15 Chemaxon pKa (Strongest Basic) -2.7 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 63.6 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 151.77 m3·mol-1 Chemaxon Polarizability 54.51 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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]- 205.0349 predictedDeepCCS 1.0 (2019) [M+H]+ 206.85982 predictedDeepCCS 1.0 (2019) [M+Na]+ 212.666 predictedDeepCCS 1.0 (2019)
Drug created at June 09, 2014 23:14 / Updated at June 12, 2020 16:52