Chloral betaine

Identification

Generic Name
Chloral betaine
DrugBank Accession Number
DB01494
Background

Not Available

Type
Small Molecule
Groups
Illicit, Withdrawn
Structure
Thumb
Weight
Average: 282.549
Monoisotopic: 280.998841062
Chemical Formula
C7H14Cl3NO4
Synonyms
  • Chloral betaine
  • Cloral betaine
External IDs
  • 5107

Pharmacology

Indication

Not Available

Pharmacology
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Contraindications & Blackbox Warnings
Contraindications
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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
Adverseeffects
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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

Products2
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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
PubChem Compound
16676
PubChem Substance
46508513
ChemSpider
15813
RxNav
89808
ChEMBL
CHEMBL3833335
Wikipedia
Chloral_betaine

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
PropertyValueSource
melting point (°C)122.5-124.4Petrow, 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
PropertyValueSource
logP-4.5ChemAxon
pKa (Strongest Acidic)2.26ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity52.82 m3·mol-1ChemAxon
Polarizability12.11 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9697
Blood Brain Barrier+0.6403
Caco-2 permeable-0.5124
P-glycoprotein substrateNon-substrate0.6574
P-glycoprotein inhibitor INon-inhibitor0.9913
P-glycoprotein inhibitor IINon-inhibitor0.9395
Renal organic cation transporterNon-inhibitor0.9308
CYP450 2C9 substrateNon-substrate0.7682
CYP450 2D6 substrateNon-substrate0.8435
CYP450 3A4 substrateNon-substrate0.5
CYP450 1A2 substrateNon-inhibitor0.8936
CYP450 2C9 inhibitorNon-inhibitor0.894
CYP450 2D6 inhibitorNon-inhibitor0.9117
CYP450 2C19 inhibitorNon-inhibitor0.8326
CYP450 3A4 inhibitorNon-inhibitor0.9044
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9718
Ames testNon AMES toxic0.7613
CarcinogenicityCarcinogens 0.5924
BiodegradationNot ready biodegradable0.7328
Rat acute toxicity2.5261 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9736
hERG inhibition (predictor II)Non-inhibitor0.8888
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available

Drug created on July 31, 2007 13:09 / Updated on February 21, 2021 18:51