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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1489254
CHEMBL1489254
Compound Name TRIACETIN
ChEMBL Synonyms GLYCERYL TRIACETATE | E1518 | TRIACETIN | ENZACTIN | EASTMAN TRIACETIN
Max Phase 2
Trade Names
Molecular Formula C9H14O6

Additional synonyms for CHEMBL1489254 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)OCC(COC(=O)C)OC(=O)C
Standard InChI InChI=1S/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4- ...
Download InChI
Standard InChI Key URAYPUMNDPQOKB-UHFFFAOYSA-N

Sources

  • DrugMatrix
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1489254

Molecule Features

CHEMBL1489254 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov TRIACETIN
The Cochrane Collaboration TRIACETIN

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL1489254. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 0.986
CHEMBL3819 Lysophosphatidic acid receptor Edg-2 Homo sapiens 0.921
CHEMBL2366472 15-cis-phytoene desaturase Synechococcus elongatus (strain PCC 7942) (Anacystis nidulans R2) 0.816
CHEMBL299 Protein kinase C alpha Homo sapiens 0.573
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.323
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.281



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 0.958
CHEMBL2366472 15-cis-phytoene desaturase Synechococcus elongatus (strain PCC 7942) (Anacystis nidulans R2) 0.808
CHEMBL3819 Lysophosphatidic acid receptor Edg-2 Homo sapiens 0.763
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.283
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.251

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
218.2 218.079 -0.27 8 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
- - .22 .22 0 15 0.52

Structural Alerts

There are 4 structural alerts for CHEMBL1489254. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:URAYPUMNDPQOKB-UHFFFAOYSA-N
PubChem SID: 144204706 SID: 144208943 SID: 144210431 SID: 170465543 SID: 17388686 SID: 26747385 SID: 26753075 SID: 56462778
Wikipedia Triacetin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1489254



ACToR 102-76-1
Brenda 97252 30751 130723 100643 2765 13006
ChEBI 9661
DrugCentral 3624
eMolecules 490992
EPA CompTox Dashboard DTXSID3026691
FDA SRS XHX3C3X673
Human Metabolome Database HMDB0029592
IBM Patent System 1C38246CF0E994AED3EF4E7B349A632F
LipidMaps LMGL03012615
Mcule MCULE-6622854116
Metabolights MTBLC9661
MolPort MolPort-001-787-791
Nikkaji J5.010E
NMRShiftDB 10016828
PubChem 5541
PubChem: Thomson Pharma 14773481
Rhea 9661
SureChEMBL SCHEMBL3870
ZINC ZINC000001530705

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