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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL464988
CHEMBL464988
Compound Name TRIETHYL CITRATE
ChEMBL Synonyms E1505 | TRIETHYL CITRATE
Max Phase 0
Trade Names
Molecular Formula C12H20O7

Additional synonyms for CHEMBL464988 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC
Standard InChI InChI=1S/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14) ...
Download InChI
Standard InChI Key DOOTYTYQINUNNV-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL464988

Molecule Features

CHEMBL464988 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 TRIETHYL CITRATE
The Cochrane Collaboration TRIETHYL CITRATE

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 CHEMBL464988. 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
CHEMBL2706 Receptor-type tyrosine-protein phosphatase beta Homo sapiens 0.963
CHEMBL2567 Protein kinase C alpha Mus musculus 0.934
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.415
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.341
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.214

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1926488 Protoporphyrinogen oxidase Homo sapiens 0.909
CHEMBL2706 Receptor-type tyrosine-protein phosphatase beta Homo sapiens 0.830
CHEMBL2567 Protein kinase C alpha Mus musculus 0.766
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.231

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
276.3 276.1209 0.4 11 99.13 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 1 0 7 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.57 - 1.27 1.27 0 19 0.55

Structural Alerts

There are 4 structural alerts for CHEMBL464988. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DOOTYTYQINUNNV-UHFFFAOYSA-N
PubChem SID: 144210324
Wikipedia Triethyl_citrate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL464988



ACToR 172820-60-9 77-93-0
Brenda 167400
eMolecules 478460
EPA CompTox Dashboard DTXSID0040701
FDA SRS 8Z96QXD6UM
Human Metabolome Database HMDB0034263
IBM Patent System A320C031661804EF690B6580C7C36E62
Mcule MCULE-2138016738
MolPort MolPort-003-925-862
Nikkaji J4.215C
PubChem 6506
PubChem: Thomson Pharma 14897389
SureChEMBL SCHEMBL23465
ZINC ZINC000001648322

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