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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1235161
CHEMBL1235161
Compound Name PHOSPHOCHOLINE
ChEMBL Synonyms Phosphocholine
Max Phase 0
Trade Names
Molecular Formula C5H15NO4P+

Additional synonyms for CHEMBL1235161 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[N+](C)(C)CCOP(=O)(O)O
Standard InChI InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H- ...
Download InChI
Standard InChI Key YHHSONZFOIEMCP-UHFFFAOYSA-O

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1235161

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
184.2 184.0733 -0.2 4 66.76 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.59 - -6.21 -6.47 0 11 0.47

Structural Alerts

There are 6 structural alerts for CHEMBL1235161. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YHHSONZFOIEMCP-UHFFFAOYSA-O

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1235161



Brenda 748 92912 20441 1330 33001 31711 1396
ChEBI 18132
DrugBank DB03945
Human Metabolome Database HMDB0001565
IBM Patent System 68B69B3C52EC552E3BF0D32667407179
KEGG Ligand C00588
Metabolights MTBLC18132
Nikkaji J40.088B J3.416.513K
PDBe PC
PubChem 1014
SureChEMBL SCHEMBL8012
ZINC ZINC000001532692

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