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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 Enzactin | Triacetin | E1518 | EASTMAN Triacetin | Glyceryl Triacetate
Max Phase 0
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

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

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

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

Alternate Forms of Compound in ChEMBL


CHEMBL1489254

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
CHEMBL3819 Lysophosphatidic acid receptor Edg-2 Homo sapiens 0.896
CHEMBL2366472 15-cis-phytoene desaturase Synechococcus elongatus (strain PCC 7942) (Anacystis nidulans R2) 0.772
CHEMBL299 Protein kinase C alpha Homo sapiens 0.658
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.270
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.247

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 0.904
CHEMBL2366472 15-cis-phytoene desaturase Synechococcus elongatus (strain PCC 7942) (Anacystis nidulans R2) 0.766
CHEMBL3819 Lysophosphatidic acid receptor Edg-2 Homo sapiens 0.732
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.236
CHEMBL299 Protein kinase C alpha Homo sapiens 0.231
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.208

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

Compound Cross References

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

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1489254



ACToR 102-76-1
ChEBI 9661
eMolecules 490992
FDA SRS XHX3C3X673
Human Metabolome Database HMDB29592
IBM Patent System 1C38246CF0E994AED3EF4E7B349A632F
IBM Patents WO2000040236A1 US6926907 US20070014847 US20020055451 EP0814780B1 WO2010096820A1 US20080286359 WO2005123133A1 US20090298936 US5858387 US20050019396 EP0606923A3 WO1994013150A1 US7125497 US6861227 WO2000066114A1 US6548660 EP1796641A1 US20090238889 US20040258630 EP1528894A2 EP1115372A2 US6312712 EP0602617A3 EP1004629B1 EP1728513A2 WO2006087102A2 US20090176882 US20090124535 WO2001060409A1 WO2003039277A1 WO2009025955A1 US4794001 US20050282757 EP0459455B1 US20020107278 US20020173662 US6156228 EP1670979A2 US20060281839 US7728009 US20080241241 WO2009110005A2 WO2008122049A2 US20030215770 US6451842 US4543370 US20020132825 EP0359195B1 EP1778267A2 WO2002019991A1 EP0608759A3 US7049279 US20090176834 EP2072259A1 EP1494992A2 EP0413120A3 WO2005003140A1 US20090022721 US20020010150 US20090280059 EP1877434A2 US20070299267 US20080103073 WO2004096175A2 EP0491171B1 EP1550471A1 WO2010085569A1 US6030733 US20050242319 EP1796794B1 US6495683 US20030149172 US20040081685 US5389395 US20050130064 EP0792268A1 US7786167 US20070184104 WO2009121036A2 US20080287400 WO2004044649A1 US6359003 US20090018078 WO2004052824A1 US20030021850 US20080103189 EP1191026B1 EP1414456A1 US20080139481 US20040102637 US20090275603 EP1824449A2 EP1751235A1 EP0959873A2 EP0935523A1 US7781449 WO2006045510A1 EP2178360A1 US20050092763
Mcule MCULE-6622854116
MolPort MolPort-001-787-791
Nikkaji J5.010E
NMRShiftDB 10016828
PubChem 5541
PubChem: Thomson Pharma 14773481
SureChEMBL SCHEMBL3870
ZINC ZINC01530705

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