Chloral betaine

Identification

Name
Chloral betaine
Accession Number
DB01494
Type
Small Molecule
Groups
Illicit, Withdrawn
Description
Not Available
Structure
Thumb
Synonyms
  • Cloral betaine
External IDs
5107
International/Other Brands
Beta-ChIor (MeadJohnson)
Categories
Not Available
UNII
8680278NRH
CAS number
2218-68-0
Weight
Average: 282.549
Monoisotopic: 280.998841062
Chemical Formula
C7H14Cl3NO4
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

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

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
ChEMBL
CHEMBL3833335
Wikipedia
Chloral_betaine

Clinical Trials

Clinical Trials
Not Available

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

Taxonomy

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
Chlorohydrin / Monocarboxylic acid or derivatives / Carbonyl hydrate / Organic oxygen compound / Hydrocarbon derivative / Organooxygen compound / Organochloride / Alkyl halide / Alkyl chloride / Aliphatic acyclic compound
Molecular Framework
Not Available
External Descriptors
Not Available

Drug created on July 31, 2007 07:09 / Updated on November 02, 2018 05:02