choline   

GtoPdb Ligand ID: 4551

Comment: Choline is a component of several INN-assigned drugs
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 20.23
Molecular weight 104.11
XLogP -0.84
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OCC[N+](C)(C)C
Isomeric SMILES OCC[N+](C)(C)C
InChI InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1
InChI Key OEYIOHPDSNJKLS-UHFFFAOYSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
(2-hydroxyethyl)trimethylazanium
International Nonproprietary Names
INN number INN
442 choline chloride
8868 choline fenofibrate
1322 choline gluconate
1938 choline salicylate
757 choline theophyllinate
Database Links
CAS Registry No. 62-49-7 (source: Scifinder)
ChEBI CHEBI:15354
ChEMBL Ligand CHEMBL920
DrugBank Ligand DB00122
DrugCentral Ligand 3097
GtoPdb PubChem SID 178101272
PubChem CID 305
RCSB PDB Ligand CHT
Search Google for chemical match using the InChIKey OEYIOHPDSNJKLS-UHFFFAOYSA-N
Search Google for chemicals with the same backbone OEYIOHPDSNJKLS
Search PubMed clinical trials choline theophyllinate
Search PubMed titles choline theophyllinate
Search PubMed titles/abstracts choline theophyllinate
Search UniChem for chemical match using the InChIKey OEYIOHPDSNJKLS-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone OEYIOHPDSNJKLS
Wikipedia Choline