Triethyl citrate

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Triethyl citrate
DrugBank Accession Number
DB16827
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 276.285
Monoisotopic: 276.120902984
Chemical Formula
C12H20O7
Synonyms
  • Citric acid ethyl ester
  • Citric acid triethyl ester
External IDs
  • E-1505
  • FEMA NO. 3083
  • INS-1505
  • NSC-8907

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
8Z96QXD6UM
CAS number
77-93-0
InChI Key
DOOTYTYQINUNNV-UHFFFAOYSA-N
InChI
InChI=1S/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h16H,4-8H2,1-3H3
IUPAC Name
1,2,3-triethyl 2-hydroxypropane-1,2,3-tricarboxylate
SMILES
CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC

References

General References
Not Available
Human Metabolome Database
HMDB0034263
ChemSpider
13850879
RxNav
1310554
ChEBI
168426
ChEMBL
CHEMBL464988
ZINC
ZINC000001648322
Wikipedia
Triethyl_citrate

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility10.7 mg/mLALOGPS
logP1.17ALOGPS
logP0.19Chemaxon
logS-1.4ALOGPS
pKa (Strongest Acidic)11.82Chemaxon
pKa (Strongest Basic)-4.2Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area99.13 Å2Chemaxon
Rotatable Bond Count11Chemaxon
Refractivity64.18 m3·mol-1Chemaxon
Polarizability27.64 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03e9-0090000000-78a16887079b590be85c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0pbi-0960000000-c9fbb42558e948f9f3a7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0910000000-9672e5881afd84c63a33
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0540-0790000000-b6889304ebc4f7741953
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ae9-2910000000-78a0352059591dd4ba95
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kk-7950000000-227c999caef63def9802
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-173.3161521
predicted
DarkChem Lite v0.1.0
[M-H]-173.7976521
predicted
DarkChem Lite v0.1.0
[M-H]-173.6285521
predicted
DarkChem Lite v0.1.0
[M-H]-173.4838521
predicted
DarkChem Lite v0.1.0
[M-H]-157.73064
predicted
DeepCCS 1.0 (2019)
[M+H]+173.6582521
predicted
DarkChem Lite v0.1.0
[M+H]+173.9976521
predicted
DarkChem Lite v0.1.0
[M+H]+173.5325521
predicted
DarkChem Lite v0.1.0
[M+H]+173.9602521
predicted
DarkChem Lite v0.1.0
[M+H]+160.08862
predicted
DeepCCS 1.0 (2019)
[M+Na]+173.6638521
predicted
DarkChem Lite v0.1.0
[M+Na]+173.3426521
predicted
DarkChem Lite v0.1.0
[M+Na]+173.6405521
predicted
DarkChem Lite v0.1.0
[M+Na]+173.5112521
predicted
DarkChem Lite v0.1.0
[M+Na]+166.18178
predicted
DeepCCS 1.0 (2019)

Drug created at July 15, 2022 16:19 / Updated at December 01, 2022 11:30