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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

Structural Alerts

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

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

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
BindinDB 50026220
ChEBI 15354
DrugBank DB00122
eMolecules 1012302
FDA SRS N91BDP6H0X
Guide to Pharmacology 4551
Human Metabolome Database HMDB00097
IBM Patent System A65ED2E65DE49C999ECCAE54C2D6D2D2
IBM Patents US20030165582 US20070249521 WO2010003624A2 WO2004096717A2 WO2000022231A1 US6013619 WO2007016353A2 WO2004076449A2 WO2001008684A1 EP1832283A1 EP1753416A2 EP1636265A2 EP1817401A2 EP1819676A2 WO2000038717A2 US5494785 EP1390029B1 EP1701697A2 US20030207857 EP1937719A2 US20060275900 EP0205247B1 US20080153878 EP1784223A2 US7473710 US20090306071 US4957846 US20070270412 US20050113297 WO1992021641A1 US4988697 US5004611 WO2002085866A1 WO1996013504A1 US20030087307 EP1740179A1 WO2005042718A2 EP1175503A1 US20070112076 EP0348976A2 US6498015 US20100125082 WO2005085244A1 WO1997040358A1 US20100152267 US20070232659 WO1998031326A1 WO2010105930A1 EP2148677A1 EP1603912B1 EP1888118A1 US20060205752 WO1996033179A1 US7011842 US6461645 US20070281006 EP0997151B1 US20030175739 WO2007095608A2 US20040077699 WO2009023270A2 US5709879 US20030207898 WO1993008261A1 US6835397 US20070298030 WO1999064035A1 EP2241195A1 US20100197721 US20080274175 EP2184361A2 US20030191298 WO2002068584A2 US6855715 US5447922 US7393959 WO2001082711A2 EP2048150A1 EP2224904A2 EP0061138A2 US20040175429 EP0537300A1 US20050064014 US20090298820 WO2008122595A2 EP0095071A1 WO2001019387A1 WO2008098037A2 EP1478652B1 EP1535520A1 WO2009050186A1 WO2004034093A2 EP1485707B1 US20050137223 EP0202094A2 US20040006139 US20030105036 US7501438 EP0004848A2 US20090209509
KEGG Ligand C00114
Mcule MCULE-7712564949
Nikkaji J4.822D
NMRShiftDB 10017762
PDBe CHT
PharmGKB PA448976
PubChem 305
Recon chol
SureChEMBL SCHEMBL3142
ZINC ZINC03079337

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