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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL118722
CHEMBL118722
Compound Name TRIBUTYRIN
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H26O6

Additional synonyms for CHEMBL118722 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC
Standard InChI InChI=1S/C15H26O6/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20 ...
Download InChI
Standard InChI Key UYXTWWCETRIEDR-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL118722

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
302.4 302.1729 2.38 11 78.9 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 0 0 6 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.27 3.27 0 21 0.43

Structural Alerts

There are 4 structural alerts for CHEMBL118722. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UYXTWWCETRIEDR-UHFFFAOYSA-N
PubChem SID: 509766

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL118722



ACToR 60-01-5
BindingDB 50212744
Brenda 123992 139623 56302 1521 20551 55332 54734
ChEBI 35020
ChemicalBook CB5853942
DrugBank DB12709
eMolecules 478851
FDA SRS S05LZ624MF
Human Metabolome Database HMDB0031094
IBM Patent System EBA7B714C3A29AD1A0692CC0F2FD134C
KEGG Ligand C13870
MolPort MolPort-003-925-905
Nikkaji J4.798H
NMRShiftDB 20096798
PubChem 6050
PubChem: Drugs of the Future 24714803
PubChem: Thomson Pharma 14776198
Rhea 35020
SureChEMBL SCHEMBL23825
ZINC ZINC000003860906

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