| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 7th, 2004 | 12 | No |
Popular Name: S-Butyrylthiocholine iodide S-Butyrylthiocholine iodide
Find On: PubMed — Wikipedia — Google
CAS Numbers: 1866-16-6 , 22026-63-7 , [1866-16-6] , [22026-63-7]
"S-Butyrylthiocholine iodide, 98%"
2-(Butyrylthio)-N,N,N-trimethylethanaminium iodide
2-(Mercaptoethyl)trimethylammonium iodide butyrate
| 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) | -1.79 | 3.42 | -32.9 | 0 | 2 | 1 | 17 | 190.332 | 6 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| MP | 171 | TCI |
| Mp [°C] | 172 - 176 | Acros Organics |
| Melting_Point | 172-176? | Alfa-Aesar |
| Melting_Point | 172-176° | Alfa-Aesar |
| ALOGPS_SOLUBILITY | 6.06e-03 g/l | DrugBank-experimental |
| H phrase | H319: Causes serious eye irritation | Acros Organics |
| H phrase | H319: Causes serious eye irritation; H315: Causes skin irritation; H335: May cause respiratory irritation | Acros Organics |
| P phrase | P261: Avoid breathing dust/fume/gas/mist/vapors/spray | Acros Organics |
| P phrase | 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, if present and easy to do. Continue rinsing | Acros Organics |
| R phrase | R36/37/38: Irritating to eyes, respiratory system and skin. | Acros Organics |
| 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.; 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 | 1 | 1.05 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ACES_TORCA | P04058 | Acetylcholinesterase, Torca | 1.26 | 1.04 | Binding ≤ 1μM |
| ACES_TORCA | P04058 | Acetylcholinesterase, Torca | 1.26 | 1.04 | Binding ≤ 10μM |
