NAV

Triethylhexanoin

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

Identification

Generic Name
Triethylhexanoin
DrugBank Accession Number
DB14102
Background

Triethylhexanoin is an ingredient of cosmetic products as a fragrant solvent.

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 470.691
Monoisotopic: 470.36073933
Chemical Formula
C27H50O6
Synonyms
Not Available
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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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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

Products

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Over the Counter Products
NameDosageStrengthRouteLabellerMarketing StartMarketing EndRegionImage
3ce Lip Color 906 Bite ItLipstick0.31 g/3.5gTopicalNanda Co., Ltd.2016-08-01Not applicableUS flag
Unapproved/Other Products
NameIngredientsDosageRouteLabellerMarketing StartMarketing EndRegionImage
3ce Lip Color 906 Bite ItTriethylhexanoin (0.31 g/3.5g)LipstickTopicalNanda Co., Ltd.2016-08-01Not applicableUS flag

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
7K3W1BIU6K
CAS number
7360-38-5
InChI Key
DGSZGZSCHSQXFV-UHFFFAOYSA-N
InChI
InChI=1S/C27H50O6/c1-7-13-16-21(10-4)25(28)31-19-24(33-27(30)23(12-6)18-15-9-3)20-32-26(29)22(11-5)17-14-8-2/h21-24H,7-20H2,1-6H3
IUPAC Name
1,3-bis[(2-ethylhexanoyl)oxy]propan-2-yl 2-ethylhexanoate
SMILES
CCCCC(CC)C(=O)OCC(COC(=O)C(CC)CCCC)OC(=O)C(CC)CCCC

References

General References
Not Available
ChemSpider
99618
RxNav
1368189

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
FormRouteStrength
LipstickTopical0.31 g/3.5g
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.000223 mg/mLALOGPS
logP7.01ALOGPS
logP8.55Chemaxon
logS-6.3ALOGPS
pKa (Strongest Basic)-6.6Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area78.9 Å2Chemaxon
Rotatable Bond Count23Chemaxon
Refractivity130.79 m3·mol-1Chemaxon
Polarizability56.68 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
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/MSsplash10-00fr-0504900000-752dcb874d81c5c4da87
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kf-0915300000-38c537af55dc5b1f0731
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fi0-4914200000-4efd089a1c0170db7eb1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0913000000-98c679ed65248cab5860
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f8a-4921000000-dfe4ef3ee9e25d2e7a34
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014l-0901000000-d71179143276226e2b49
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]-222.08269
predicted
DeepCCS 1.0 (2019)
[M+H]+225.04782
predicted
DeepCCS 1.0 (2019)
[M+Na]+232.45877
predicted
DeepCCS 1.0 (2019)

Drug created at June 20, 2018 15:28 / Updated at May 22, 2021 06:02