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2-ethylhexyl benzoate

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

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Identification

Generic Name
2-ethylhexyl benzoate
DrugBank Accession Number
DB11291
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 234.339
Monoisotopic: 234.161979948
Chemical Formula
C15H22O2
Synonyms
  • 2-Ethyl-1-hexanol benzoate
  • Ethylhexyl benzoate
External IDs
  • FEMA NO. 4630
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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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

Products

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Mixture Products
NameIngredientsDosageRouteLabellerMarketing StartMarketing EndRegionImage
UV Capture Sebum Control Sun Cream2-ethylhexyl benzoate (2.25 g/50mL) + Bemotrizinol (.25 g/50mL) + Octinoxate (3.4 g/50mL) + Titanium dioxide (2.15 g/50mL) + Zinc oxide (2.5 g/50mL)CreamTopicalCarver Korea Co.,Ltd.2014-07-012018-12-01US flag
UV Capture Vita Sun Gel2-ethylhexyl benzoate (2.25 g/50mL) + Avobenzone (1.50 g/50mL) + Octinoxate (3.5 g/50mL)GelTopicalCarver Korea Co.,Ltd.2014-07-012018-12-01US flag

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoic acids and derivatives
Direct Parent
Benzoic acid esters
Alternative Parents
Benzoyl derivatives / Carboxylic acid esters / Monocarboxylic acids and derivatives / Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Aromatic homomonocyclic compound / Benzoate ester / Benzoyl / Carboxylic acid derivative / Carboxylic acid ester / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Organic oxide / Organic oxygen compound / Organooxygen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
R63ZWW1A13
CAS number
5444-75-7
InChI Key
UADWUILHKRXHMM-UHFFFAOYSA-N
InChI
InChI=1S/C15H22O2/c1-3-5-9-13(4-2)12-17-15(16)14-10-7-6-8-11-14/h6-8,10-11,13H,3-5,9,12H2,1-2H3
IUPAC Name
2-ethylhexyl benzoate
SMILES
CCCCC(CC)COC(=O)C1=CC=CC=C1

References

General References
Not Available
ChemSpider
85113
RxNav
1313732
ChEMBL
CHEMBL3184685

Clinical Trials

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Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
FormRouteStrength
CreamTopical
GelTopical
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00206 mg/mLALOGPS
logP5.03ALOGPS
logP5Chemaxon
logS-5.1ALOGPS
pKa (Strongest Basic)-6.9Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area26.3 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity70.23 m3·mol-1Chemaxon
Polarizability27.92 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
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/MSsplash10-0019-9100000000-28577a23a45e67d33693
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00ai-8920000000-f92dec2a68c78b9f6761
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-4900000000-ab616f433f59ce5fb6c8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9800000000-0efe6a3e8ce81f390d7b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9200000000-95aff7c974623f085ebd
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9200000000-adbf374f2ffb49167a9a
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]-156.75783
predicted
DeepCCS 1.0 (2019)
[M+H]+159.11583
predicted
DeepCCS 1.0 (2019)
[M+Na]+167.24315
predicted
DeepCCS 1.0 (2019)

Drug created at December 03, 2015 16:52 / Updated at June 12, 2020 16:53