Identification
- Generic Name
- Chloral betaine
- DrugBank Accession Number
- DB01494
- Background
Not Available
- Type
- Small Molecule
- Groups
- Illicit, Withdrawn
- Structure
Structure for Chloral betaine (DB01494)
- Weight
- Average: 282.549
Monoisotopic: 280.998841062 - Chemical Formula
- C7H14Cl3NO4
- Synonyms
- Chloral betaine
- Cloral betaine
- External IDs
- 5107
Pharmacology
- Indication
Not Available
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Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- 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.- International/Other Brands
- Beta-ChIor (MeadJohnson)
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as chlorohydrins. These are alcohols substituted by a chlorine atom at a saturated carbon atom otherwise bearing only hydrogen or hydrocarbyl groups.
- Kingdom
- Organic compounds
- Super Class
- Organohalogen compounds
- Class
- Halohydrins
- Sub Class
- Chlorohydrins
- Direct Parent
- Chlorohydrins
- Alternative Parents
- Monocarboxylic acids and derivatives / Carbonyl hydrates / Organochlorides / Hydrocarbon derivatives / Alkyl chlorides
- Substituents
- Aliphatic acyclic compound / Alkyl chloride / Alkyl halide / Carbonyl hydrate / Chlorohydrin / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Organic oxygen compound / Organochloride / Organooxygen compound
- Molecular Framework
- Not Available
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 8680278NRH
- CAS number
- 2218-68-0
- InChI Key
- ONAOIDNSINNZOA-UHFFFAOYSA-N
- InChI
- InChI=1S/C5H11NO2.C2H3Cl3O2/c1-6(2,3)4-5(7)8;3-2(4,5)1(6)7/h4H2,1-3H3;1,6-7H
- IUPAC Name
- 2,2,2-trichloroethane-1,1-diol 2-(trimethylazaniumyl)acetate
- SMILES
- OC(O)C(Cl)(Cl)Cl.C[N+](C)(C)CC([O-])=O
References
- Synthesis Reference
Petrow, V., Thomas, A.J. and Stephenson, O.; U.S. Patent 3,028,420; April 3,1962; assigned to The British Drug Houses Limited, England.
- General References
- Not Available
- External Links
- PubChem Compound
- 16676
- PubChem Substance
- 46508513
- ChemSpider
- 15813
- 89808
- ChEMBL
- CHEMBL3833335
- Wikipedia
- Chloral_betaine
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) 122.5-124.4 Petrow, V., Thomas, A.J. and Stephenson, O.; U.S. Patent 3,028,420; April 3,1962; assigned to The British Drug Houses Limited, England. - Predicted Properties
Property Value Source Water Solubility 1.86 mg/mL ALOGPS logP -2.7 ALOGPS logP -4.5 Chemaxon logS -2 ALOGPS pKa (Strongest Acidic) 3.26 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 40.13 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 52.82 m3·mol-1 Chemaxon Polarizability 12.11 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.9697 Blood Brain Barrier + 0.6403 Caco-2 permeable - 0.5124 P-glycoprotein substrate Non-substrate 0.6574 P-glycoprotein inhibitor I Non-inhibitor 0.9913 P-glycoprotein inhibitor II Non-inhibitor 0.9395 Renal organic cation transporter Non-inhibitor 0.9308 CYP450 2C9 substrate Non-substrate 0.7682 CYP450 2D6 substrate Non-substrate 0.8435 CYP450 3A4 substrate Non-substrate 0.5 CYP450 1A2 substrate Non-inhibitor 0.8936 CYP450 2C9 inhibitor Non-inhibitor 0.894 CYP450 2D6 inhibitor Non-inhibitor 0.9117 CYP450 2C19 inhibitor Non-inhibitor 0.8326 CYP450 3A4 inhibitor Non-inhibitor 0.9044 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9718 Ames test Non AMES toxic 0.7613 Carcinogenicity Carcinogens 0.5924 Biodegradation Not ready biodegradable 0.7328 Rat acute toxicity 2.5261 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9736 hERG inhibition (predictor II) Non-inhibitor 0.8888
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]- 121.0375183 predictedDarkChem Lite v0.1.0 [M-H]- 140.55412 predictedDeepCCS 1.0 (2019) [M+H]+ 143.93394 predictedDeepCCS 1.0 (2019) [M+Na]+ 152.49936 predictedDeepCCS 1.0 (2019)
Drug created at July 31, 2007 13:09 / Updated at February 21, 2021 18:51