Benzethonium chlorideProduct ingredient for Benzethonium
- Name
- Benzethonium chloride
- Drug Entry
- Benzethonium
Benzethonium is a synthetic quaternary ammonium salt with surfactant, antiseptic, and broad spectrum antimicrobial properties. Its salt form, benzethonium chloride, is primarily used as a skin disinfectant at concentrations of 0.1-0.2 %, which are safe and effective concentrations for the compound specified by the U.S. Food and Drug Administration (FDA). It is additionally found in cosmetics and toiletries such as mouthwashes and anti-itch ointments. It is shown to be effective in mediating its antimicrobial action against bacteria, fungi, mold and viruses. There is evidence that benzethonium acts as a spermatocide but may cause vaginal irritation 2. Benzethonium was identified as a novel cancer-specific compound by cell-based small-molecule screen 1.
- Accession Number
- DBSALT001519
- Structure
Structure for Benzethonium chloride (DBSALT001519)
- Synonyms
- Bencetonio cloruro
- UNII
- PH41D05744
- CAS Number
- 121-54-0
- Weight
- Average: 448.09
Monoisotopic: 447.2904073 - Chemical Formula
- C27H42ClNO2
- InChI Key
- UREZNYTWGJKWBI-UHFFFAOYSA-M
- InChI
- InChI=1S/C27H42NO2.ClH/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23;/h8-16H,17-22H2,1-7H3;1H/q+1;/p-1
- IUPAC Name
- benzyldimethyl(2-{2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethyl)azanium chloride
- SMILES
- [Cl-].CC(C)(C)CC(C)(C)C1=CC=C(OCCOCC[N+](C)(C)CC2=CC=CC=C2)C=C1
- External Links
- KEGG Compound
- C12539
- ChemSpider
- 8165
- ChEBI
- 31264
- ChEMBL
- CHEMBL221753
- Wikipedia
- Benzethonium_chloride
- Predicted Properties
Property Value Source Water Solubility 7.29e-06 mg/mL ALOGPS logP 2.99 ALOGPS logP 2.37 Chemaxon logS -7.8 ALOGPS pKa (Strongest Acidic) 17.31 Chemaxon pKa (Strongest Basic) -4.1 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 18.46 Å2 Chemaxon Rotatable Bond Count 12 Chemaxon Refractivity 139 m3·mol-1 Chemaxon Polarizability 51.31 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon