NAV

Benzoin

Identification

Generic Name
Benzoin
DrugBank Accession Number
DB14020
Background

Benzoin is a white crystalline compound prepared by condensation of benzaldehyde in potassium cyanide, and is used in organic syntheses. This should not be confused with benzoin gum from STYRAX (see Benzoin resin). Benzoin is an FDA-approved colour additive used for marking fruits and vegetables.

Type
Small Molecule
Groups
Approved, Experimental
Structure
3D
Similar Structures
Weight
Average: 212.2439
Monoisotopic: 212.083729628
Chemical Formula
C14H12O2
Synonyms
  • (+-)-Benzoin
  • 2-Hydroxy-1,2-diphenylethanone
  • Aerozoin
  • alpha-Hydroxy-alpha-phenylacetophenone
  • alpha-Hydroxybenzyl phenyl ketone
  • Benzoin extract (resinoid)
  • Benzoylphenylcarbinol
  • Hydroxy-2-phenyl acetophenone
  • Phenyl-alpha-hydroxybenzyl ketone
  • phenyl-α-hydroxybenzyl ketone
  • Phenylbenzoyl carbinol
  • α-hydroxy-α-phenylacetophenone
External IDs
  • WY 42956
  • WY-42956
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Pharmacology

Indication

No approved therapeutic indications.

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Associated Conditions
Indication TypeIndicationCombined Product DetailsApproval LevelAge GroupPatient CharacteristicsDose Form
Used in combination to maintainBandage adhesionCombination Product in combination with: Tolu balsam (DB11223), Aloe vera leaf (DB13906), Liquidambar styraciflua resin (DB11224)••• •••••••••••• ••••
Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

No pharmacokinetic data available.

Volume of distribution

No pharmacokinetic data available.

Protein binding

No pharmacokinetic data available.

Metabolism

No pharmacokinetic data available.

Route of elimination

No pharmacokinetic data available.

Half-life

No pharmacokinetic data available.

Clearance

No pharmacokinetic data available.

Adverse Effects
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Toxicity

Oral LD50 in rat is 10,000 mg/kg and dermal LD50 in rabbit is 8870 mg/kg [MSDS].

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
No interactions found.

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
L7J6A1NE81
CAS number
119-53-9
InChI Key
ISAOCJYIOMOJEB-UHFFFAOYSA-N
InChI
InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H
IUPAC Name
2-hydroxy-1,2-diphenylethan-1-one
SMILES
OC(C(=O)C1=CC=CC=C1)C1=CC=CC=C1

References

General References
Not Available
Human Metabolome Database
HMDB0032039
KEGG Compound
C01408
ChemSpider
8093
BindingDB
22728
ChEBI
17682
ChEMBL
CHEMBL190677
Wikipedia
Benzoin
MSDS
Download (74.3 KB)

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

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

Properties

State
Solid
Experimental Properties
PropertyValueSource
melting point (°C)134-138MSDS
boiling point (°C)194MSDS
Predicted Properties
PropertyValueSource
Water Solubility0.561 mg/mLALOGPS
logP2.64ALOGPS
logP2.65Chemaxon
logS-2.6ALOGPS
pKa (Strongest Acidic)12.62Chemaxon
pKa (Strongest Basic)-3.8Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area37.3 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity62.52 m3·mol-1Chemaxon
Polarizability22.45 Å3Chemaxon
Number of Rings2Chemaxon
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0a4i-9700000000-3ab384278f601cbb4d82
GC-MS Spectrum - EI-BGC-MSsplash10-0a4i-0900000000-b0ec63ecab48679dd41a
GC-MS Spectrum - EI-BGC-MSsplash10-0a6r-6900000000-2f572dbc9a49f3d86fa6
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0fb9-1900000000-96773244d2cba7c024ae
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-004i-2900000000-ccb5c52e6567e1dffec5
Mass Spectrum (Electron Ionization)MSsplash10-0a6r-8900000000-6d617b005827df08dce0
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-000t-0900000000-6b3b67a4498bb2a50054
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-001l-0900000000-ba590db9702956fdbc3f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03dm-7890000000-049e4fb2fbde7a5ca5d0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-08fr-0690000000-5cc5e6f68943f4df184e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-056r-8900000000-69196c2a542669223462
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a6r-6900000000-9c9bc93a3e17b20aa7e9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-54cbabf66d34cbd08ef3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a6r-4900000000-d913cb4bb57ca279b0d0
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]-156.6667633
predicted
DarkChem Lite v0.1.0
[M-H]-143.35158
predicted
DeepCCS 1.0 (2019)
[M+H]+156.7577633
predicted
DarkChem Lite v0.1.0
[M+H]+145.74715
predicted
DeepCCS 1.0 (2019)
[M+Na]+156.5210633
predicted
DarkChem Lite v0.1.0
[M+Na]+151.65967
predicted
DeepCCS 1.0 (2019)

Drug created at May 03, 2018 18:10 / Updated at January 08, 2021 01:07