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Identification
Name Chloral betaine
Accession Number DB01494
Type small molecule
Groups illicit, experimental
Description Not Available
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms Not Available
Brand names Not Available
Brand name mixtures Not Available
Categories Not Available
CAS number 2218-68-0
Weight Average: 282.549
Monoisotopic: 280.998841062
Chemical Formula C7H14Cl3NO4
InChI Key InChIKey=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
Plain Text
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
Plain Text
Mass Spec Not Available
Taxonomy
Kingdom Not Available
Classes Not Available
Substructures Not Available
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
Route of elimination Not Available
Half life Not Available
Clearance Not Available
Toxicity Not Available
Affected organisms Not Available
Pathways Not Available
Pharmacoeconomics
Manufacturers Not Available
Packagers Not Available
Dosage forms Not Available
Prices Not Available
Patents Not Available
Properties
State solid
Melting point Not Available
Experimental Properties Not Available
Predicted Properties
Property Value Source
water solubility ALOGPS
logP ALOGPS
logP -4.49 ChemAxon Molconvert
logS ALOGPS
pKa ChemAxon Molconvert
hydrogen acceptor count 2 ChemAxon Molconvert
hydrogen donor count 0 ChemAxon Molconvert
polar surface area 40.13 ChemAxon Molconvert
rotatable bond count 3 ChemAxon Molconvert
refractivity 52.82 ChemAxon Molconvert
polarizability 12.11 ChemAxon Molconvert
References
Synthesis Reference Not Available
General Reference Not Available
External Links
Resource Link
PubChem Compound 16676 Link_out
PubChem Substance 46508513 Link_out
ChemSpider 15813 Link_out
ATC Codes Not Available
AHFS Codes Not Available
PDB Entries Not Available
FDA label Not Available
MSDS Not Available
Interactions
Drug Interactions
Drug Interaction
Food Interactions Not Available
Comments
Drug created on July 31, 2007 07:09 / Updated on November 10, 2010 13:49

This project is supported by Genome Alberta & Genome Canada, a not-for-profit organization that is leading Canada's national genomics strategy with $600 million in funding from the federal government. This project is also supported in part by GenomeQuest, Inc., an enterprise genomic information company serving the life science community.