oxo[(oxoalumanyl)oxy]alumane silanedione hydrate

• ChemBase ID: 398
• Molecular Formular: Al2H4O6Si
• Molecular Mass: 182.076736
• Monoisotopic Mass: 181.94079164
• SMILES: [Si](=O)=O.[AlH](=O)O[AlH]=O.O
• Canonical SMILES: O=[AlH]O[AlH]=O.O=[Si]=O.O
• InChI: InChI=1S/2Al.O2Si.H2O.3O/c;;1-3-2;;;;/h;;;1H2
• InChIKey: SVPXDRXYRYOSEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxo[(oxoalumanyl)oxy]alumane silanedione hydrate
• IUPAC Traditional name: oxo[(oxoalumanyl)oxy]alumane silica hydrate; aluminium oxide silica hydrate
• Brand Name: Bentone 34; Ivy Block; IvyBlock
• Synonyms: Bentoquatam; Sodium bentonite; Bentonite, sodium form; 皂土, 钠盐形式

Database IDs

• CAS Number: 1302-78-9; 1340-69-8
• EC Number: 215-108-5
• MDL Number: MFCD00130611
• Merck Index: 141055
• PubChem SID: 46508055; 160963861
• PubChem CID: 517273

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4684
• LogD (pH = 7.4): 2.4684
• Log P: 2.4684
• Molar Refractivity: 4.236 cm^3
• Polarizability: 6.522983 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Soluble

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 22-26-36
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

DETAILS

DrugBank - DB00516

• Drug Groups: approved
• Description: Bentoquatam is a topical medication intended to act as a shield against exposure to the irritating substance urushiol, found in plants such as poison ivy or poison oak. Bentoquatam contains bentonite, a clay, and is only effective as long as the film is visible on the skin.
• Indication: Used to prevent or reduce the severity of allergic contact dermatitis due to urushiol, the allergenic resin of poison ivy, poison oak, and poison sumac.
• Pharmacology: Bentoquatam protects the skin like a shield against poison ivy, poison oak, and poison sumac by physically blocking skin contact with their resin. The best protection against getting these conditions is to avoid contact with these plants. This medicine does not dry oozing and weeping caused by the rash of poison ivy, poison oak, or poison sumac.
• Toxicity: Rare side effects include mild erythema (mild redness of skin).
• Affected Organisms: Humans and other mammals
• References: Scott MJ, Heumann MA, DeBruyckere DM, Brundage TW, Kohn MA: The feasibility of using skin protectant products and education to prevent poison oak. Wilderness Environ Med. 2002 Fall;13(3):206-8. [Pubmed]
• External Links: Wikipedia; Drugs.com

REFERENCES

• Scott MJ, Heumann MA, DeBruyckere DM, Brundage TW, Kohn MA: The feasibility of using skin protectant products and education to prevent poison oak. Wilderness Environ Med. 2002 Fall;13(3):206-8. Pubmed