| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 6th, 2004 | 7 | No |
Popular Name: Choline chloride Choline chloride
Find On: PubMed — Wikipedia — Google
CAS Numbers: 123-41-1 , 123-41-1; 62-49-7 , 17773-10-3 , 1927-06-6 , 24333-16-2 , 285979-69-3 , 62-49-7 , 67-48-1 , 67-48-1, 62-49-7 [choline , 67-48-1, 62-49-7 [choline] , 78-73-9 , 83846-92-8 , [123-41-1] , [67-48-1] , [83846-92-8]
(2-Hydroxyethyl)trimethylammonium
(2-Hydroxyethyl)trimethylammonium chloride
(2-Hydroxyethyl)trimethylammonium hydroxide
(2-Hydroxyethyl)trimethylammonium iodide
(2-hydroxyethyl)trimethylazanium chloride
2-hydroxy-N,N,N-trimethylethanaminium
2-Hydroxy-N,N,N-trimethylethanaminium chloride
2-Hydroxy-N,N,N-trimethylethanaminium dihydrogenphosphate
2-Hydroxy-N,N,N-trimethylethanaminium hydroxide
2-Hydroxy-N,N,N-trimethylethanaminiumdihydrogenphosphate
62-49-7; Bilineurine; C00114; Choline
62-49-7; Choline (DCF); Choline cation; Choline ion; D07690
CHEBI:41524; CHEBI:13985; CHEBI:23212; CHEBI:3665
Chlorure de choline; Cholini chloridum; Cloruro de colina; choline chloride
Choline chloride C-11; Choline chloride C11; [N-methyl-(11)C]choline chloride
CHOLINE CHLORIDE, [METHYL-14C]
Choline hydroxide, 45 wt.% aqueous solution, pure, stabilized
Choline hydroxide, 46% w/w aq. soln.
N,N,N-trimethylethanol-ammonium
N-trimethylethanolamine; choline; trimethylethanolamine
USAN); Choline Gluconate (INN); Choline Bitartrate (NF
USAN); Choline Salicylate (BAN
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | -4.24 | 2.42 | -27.92 | 1 | 2 | 1 | 20 | 104.173 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| MP | 298 | TCI |
| Mp [°C] | 298 - 304 | Acros Organics |
| ALOGPS_SOLUBILITY | 3.61e+00 g/l | DrugBank-nutriceuticals |
| M.P | 302-305 °C | Indofine |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| UniProt Database Links | A1H1_LOXHI; A1H1_LOXRE; A1H1_LOXSP; A1H2_LOXHI; A1H2_LOXRE; A1H2_LOXSP; A1H3_LOXHI; A1H3_LOXSP; A1H4_LOXHI; A1HA_LOXIN; A1HB1_LOXIN; A1HB2_LOXIN; A1H_LOXGA; A1H_LOXSM; A1I1_LOXSP; A1I2_LOXSP; A1I3_LOXSP; A1I4_LOXSP; A1IA1_LOXHI; A1IA1_LOXIN; A1IA2_LOXHI | ChEBI |
| Target | AChR | Selleck Chemicals |
| Hazard | C: Corrosive | Acros Organics |
| Melting_Point | ca 270? dec. | Alfa-Aesar |
| Melting_Point | ca 270° dec. | Alfa-Aesar |
| Melting_Point | ca 305? dec. | Alfa-Aesar |
| Melting_Point | ca 305° dec. | Alfa-Aesar |
| Therapy | choleretic, lipotropic, hepatoprotectant | SMDC Iconix |
| UniProt Database Links | CREA_BACB0; LAT1_HUMAN | ChEBI |
| Patent Database Links | EP0900793; EP0919553; EP0924213; EP0947513; EP0966964; EP0970695; EP0990654; EP0995744; EP1020459; EP1134219; EP1182202; EP1258478; EP1262477; EP1302465; EP1336611; EP1415651; EP1516926; EP1541197; EP1547619; EP1557161; EP1559718; EP1577311; EP1604976; EP | ChEBI |
| SOLUBILITY | H2O: 1 M, clear, colorless | Indofine |
| H phrase | H314: Causes severe skin burns and eye damage | Acros Organics |
| H phrase | H319: Causes serious eye irritation | Acros Organics |
| H phrase | H319: Causes serious eye irritation; H335: May cause respiratory irritation; H315: Causes skin irritation | Acros Organics |
| Target | Others | Selleck Chemicals |
| P phrase | P261: Avoid breathing dust/fume/gas/mist/vapors/spray | Acros Organics |
| P phrase | P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water | Acros Organics |
| P phrase | P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting | Acros Organics |
| P phrase | P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, | Acros Organics |
| R phrase | R35: Causes severe burns. | Acros Organics |
| R phrase | R36/37/38: Irritating to eyes, respiratory system and skin. | Acros Organics |
| Reactome Database Links | REACT_120730; REACT_121190; REACT_121281; REACT_121350; REACT_121364; REACT_121402; REACT_14816; REACT_15484; REACT_15552; REACT_160135; REACT_20595; REACT_20598; REACT_22221; REACT_22283; REACT_22327; REACT_22348 | ChEBI |
| S phrase | S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. | Acros Organics |
| S phrase | S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.; S45: In case of accident or if you feel unwell, seek medical advice immediat | Acros Organics |
| S phrase | S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39: Wear suitable gloves and eye/face protection. | Acros Organics |
| Hazard | XI: Irritant | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ACES-9-E | Acetylcholinesterase (cluster #9 Of 12), Eukaryotic | Eukaryotes | 3 | 1.70 | Binding ≤ 10μM |
| SC5A7-1-E | High Affinity Choline Transporter 1 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 1600 | 1.16 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ACES_TORCA | P04058 | Acetylcholinesterase, Torca | 3.01 | 1.70 | Binding ≤ 1μM |
| SC5A7_MOUSE | Q8BGY9 | Choline Transporter, Mouse | 680.769359 | 1.23 | Binding ≤ 1μM |
| ACES_TORCA | P04058 | Acetylcholinesterase, Torca | 3.01 | 1.70 | Binding ≤ 10μM |
| SC5A7_MOUSE | Q8BGY9 | Choline Transporter, Mouse | 680.769359 | 1.23 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Acetylcholine Neurotransmitter Release Cycle | |
| Transport of glucose and other sugars, bile salts and organic acids, metal ions |
No pre-computed analogs available. Try a structural similarity search.