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62-49-7 molecular structure
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(2-hydroxyethyl)trimethylazanium

ChemBase ID: 9
Molecular Formular: C5H14NO+
Molecular Mass: 104.17076
Monoisotopic Mass: 104.10753907
SMILES and InChIs

SMILES:
OCC[N+](C)(C)C
Canonical SMILES:
OCC[N+](C)(C)C
InChI:
InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1
InChIKey:
OEYIOHPDSNJKLS-UHFFFAOYSA-N

Cite this record

CBID:9 http://www.chembase.cn/molecule-9.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-hydroxyethyl)trimethylazanium
IUPAC Traditional name
choline
Synonyms
(2-Hydroxyethyl)trimethylammonium
2-Hydroxy-N,N,N-trimethylethanaminium
Bilineurine
Choline cation
Choline ion
Cholinum
Choline
CAS Number
62-49-7
62–49–7
EC Number
200–655–4
Beilstein Number
1736748
PubChem SID
160963472
46508132
PubChem CID
6209
305
CHEBI ID
15354
CHEMBL
920
Chemspider ID
299
DrugBank ID
DB00122
Gmelin ID
324597
KEGG ID
C00114
Unique Ingredient Identifier
N91BDP6H0X
Wikipedia Title
Choline

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 13.968714  H Acceptors
H Donor LogD (pH = 5.5) -4.662269 
LogD (pH = 7.4) -4.6622667  Log P -4.662269 
Molar Refractivity 42.194 cm3 Polarizability 12.021414 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P -3.59  LOG S -1.59 
Solubility (Water) 3.61e+00 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Solubility
Soluble expand Show data source
Boiling Point
305°C expand Show data source
Density
1.09 g/ml expand Show data source
Safety Statements
R expand Show data source

DETAILS

DETAILS

DrugBank DrugBank Wikipedia Wikipedia
DrugBank - DB00122 external link
Item Information
Drug Groups approved; nutraceutical
Description A basic constituent of lecithin that is found in many plants and animal organs. It is important as a precursor of acetylcholine, as a methyl donor in various metabolic processes, and in lipid metabolism. [PubChem]
Indication For nutritional supplementation, also for treating dietary shortage or imbalance
Pharmacology This compound is needed for good nerve conduction throughout the CNS (central nervous system) as it is a precursor to acetylcholine (ACh). Choline is also needed for gallbladder regulation, liver function and lecithin (a key lipid) formation. Choline also aids in fat and cholesterol metabolism and prevents excessive fat build up in the liver. Choline has been used to mitigate the effects of Parkinsonism and tardive dyskinesia. Choline deficiencies may result in excessive build-up of fat in the liver, high blood pressure, gastric ulcers, kidney and liver dysfunction and stunted growth.
Toxicity Oral rat LD50: 3400 mg/kg
Affected Organisms
Humans and other mammals
External Links
Wikipedia
PDRhealth

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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