choline   Click here for help

GtoPdb Ligand ID: 4551

PDB Ligand
Comment: Choline is a component of several INN-assigned drugs
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2D Structure
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Physico-chemical Properties
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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
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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 Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
(2-hydroxyethyl)trimethylazanium
International Nonproprietary Names Click here for help
INN number INN
442 choline chloride
8868 choline fenofibrate
1322 choline gluconate
1938 choline salicylate
757 choline theophyllinate
Database Links Click here for help
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
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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