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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL920
CHEMBL920
Compound Name CHOLINE
ChEMBL Synonyms Choline
Max Phase 0
Trade Names
Molecular Formula C5H14NO

Additional synonyms for CHEMBL920 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[N+](C)(C)CCO
Standard InChI InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1
Standard InChI Key OEYIOHPDSNJKLS-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database

Alternate Forms of Compound in ChEMBL


CHEMBL920

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
104.2 104.1075 -1.58 2 20.23 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 1 0 2 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.53 - -4.14 -4.14 0 7 0.42

Structural Alerts

There are 1 structural alerts for CHEMBL920. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OEYIOHPDSNJKLS-UHFFFAOYSA-N
PubChem SID: 11110922 SID: 90340588
Wikipedia Choline

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL920



ACToR 139741-81-4 5413-08-1
BindingDB 50026220
Brenda 149 30682
ChEBI 15354
DrugBank DB00122
DrugCentral 3097
eMolecules 1012302
EPA CompTox Dashboard DTXSID8043789
FDA SRS N91BDP6H0X
Guide to Pharmacology 4551
Human Metabolome Database HMDB0000097
IBM Patent System A65ED2E65DE49C999ECCAE54C2D6D2D2
KEGG Ligand C00114
Mcule MCULE-7712564949
Metabolights MTBLC15354
Nikkaji J4.822D
NMRShiftDB 10017762
PDBe CHT
PharmGKB PA448976
PubChem 305
Recon chol
Rhea 15354
SureChEMBL SCHEMBL3142
ZINC ZINC000003079337

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/OEYIOHPDSNJKLS-UHFFFAOYSA-N spacer
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