Benzoin
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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
- 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
Pharmacology
- Indication
No approved therapeutic indications.
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Indication Type Indication Combined Product Details Approval Level Age Group Patient Characteristics Dose Form Used in combination to maintain Bandage adhesion Combination 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
- External Links
- Human Metabolome Database
- HMDB0032039
- KEGG Compound
- C01408
- ChemSpider
- 8093
- BindingDB
- 22728
- ChEBI
- 17682
- ChEMBL
- CHEMBL190677
- Wikipedia
- Benzoin
- MSDS
- Download (74.3 KB)
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting point (°C) 134-138 MSDS boiling point (°C) 194 MSDS - Predicted Properties
Property Value Source Water Solubility 0.561 mg/mL ALOGPS logP 2.64 ALOGPS logP 2.65 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) 12.62 Chemaxon pKa (Strongest Basic) -3.8 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 37.3 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 62.52 m3·mol-1 Chemaxon Polarizability 22.45 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 156.6667633 predictedDarkChem Lite v0.1.0 [M-H]- 143.35158 predictedDeepCCS 1.0 (2019) [M+H]+ 156.7577633 predictedDarkChem Lite v0.1.0 [M+H]+ 145.74715 predictedDeepCCS 1.0 (2019) [M+Na]+ 156.5210633 predictedDarkChem Lite v0.1.0 [M+Na]+ 151.65967 predictedDeepCCS 1.0 (2019)
Drug created at May 03, 2018 18:10 / Updated at January 08, 2021 01:07