bicyclo[1.1.1]diarsoxane

• ChemBase ID: 1040
• Molecular Formular: As2O3
• Molecular Mass: 197.8414
• Monoisotopic Mass: 197.82793586
• SMILES: [As]12O[As](O1)O2
• Canonical SMILES: O1[As]2O[As]1O2
• InChI: InChI=1S/As2O3/c3-1-4-2(3)5-1
• InChIKey: GOLCXWYRSKYTSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bicyclo[1.1.1]diarsoxane
• IUPAC Traditional name: arsenic trioxide
• Brand Name: Arsenite; Arsenolite; Arsodent; Claudelite; Claudetite; Trisenox
• Synonyms: Arsenic Trioxide [UN1561] [Poison]; Arsenic, White; Arsenic Sesquioxide; Arsenic Oxidearsenous Trioxide; Arsenic Oxide; Arsenic Blanc [French]; Arseni Trioxydum; Anhydride Arsenieux [French]; Acide Arsenieux [French]; Arsenigen Saure [German]; Arsenious Acid; Arsenious Acid Anhydride; Arsenious Oxide; Arsenious Trioxide; Arsenous Acid; Arsenous Acid Anhydride; Arsenous Anhydride; Arsenous Oxide; Arsenous Oxide Anhydride; Arsentrioxide; Di-Arsenic Trioxide; Diarsenic Trioxide; Diarsonic Trioxide; Oxyde Arsenieux [ISO-French]; Poison Flour; White Arsenic; HSDB 419; Crude Arsenic; Arsenicum Album; arsenic trioxide; Arsenic trioxide; Arsenic(III) oxide; Arseneous oxide; Arseneous anhydride; ARSENIC (III) OXIDE; ARSENIC (III) OXIDE ACS REAGENT GRADE

Database IDs

• CAS Number: 1327-53-3
• EC Number: 215-481-4
• PubChem SID: 160964503; 46506448
• PubChem CID: 261004; 518740
• ATC CODE: L01XX27
• CHEMBL: 1200978
• Chemspider ID: 452539
• DrugBank ID: DB01169
• KEGG ID: C13619
• Unique Ingredient Identifier: S7V92P67HO
• Wikipedia Title: Arsenic_trioxide

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3136
• LogD (pH = 7.4): 2.3136
• Log P: 2.3136
• Molar Refractivity: 4.0506 cm^3
• Polarizability: 10.20073 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 17 mg/mL at 16 oC [SHIU,WY et al. (1990)]; 20 g/L (25 °C); see text in water; soluble in dilute acids and alkalies, practically insoluble in organic solvents
• Apperance: White solid
• Melting Point: 312.2°C; sublimation at 193 °C
• Boiling Point: 465°C; not applicable (sublimes) 3.86 g/cm3 at 20 °C
• Density: 3.74 g/cm^3; 8.5E-10 hPa at 20 °C
• Vapor Pressure: 66.1 mm Hg at 312 °C
• pKa: 9.2
• Std enthalpy of formation: -657.4 kJ/mol
• Std molar entropy: ? J.K^-1.mol^-1

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: CG3325000
• European Hazard Symbols: Carc. Cat. 1; Dangerous for the; environment (N); Nature polluting (N); Highly toxic (T+); Very toxic (T+)
• UN Number: 1561
• Hazard Class: 6.1
• Packing Group: II
• Australian Hazchem: 2Z
• Risk Statements: R:28-34-45-50/53; R:28-34-50/53; R45, R28, R34,; R50/53
• Safety Statements: S:45-53-60-61; S53, S45, S60,; S61
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 151
• NFPA704:
  

  0

  3

  0
• LD50: 14.6 mg/kg (rat, oral)

Pharmacology Properties

• Protein Bound: 75% bound

Product Information

• Purity: ≥99.9%
• Grade: ACS; REAGENT

DETAILS

MP Biomedicals - 02193867

(Arsenous acid)

MP Biomedicals - 02193868

ACS Reagent Grade
Purity: >99.9%

DrugBank - DB01169

• Drug Groups: approved; investigational
• Description: Arsenic trioxide is a chemotheraputic agent of idiopathic function used to treat leukemia that is unresponsive to first line agents. It is suspected that arsenic trisulfide induces cancer cells to undergo apoptosis. Due to the toxic nature of arsenic, this drug carries significant health risks. The enzyme thioredoxin reductase has recently been identified as a target for arsenic trioxide.
• Indication: For induction of remission and consolidation in patients with acute promyelocytic leukemia (APL), and whose APL is characterized by the presence of the t(15;17) translocation or PML/RAR-alpha gene expression
• Pharmacology: Arsenic Trioxide is indicated for induction of remission and consolidation in patients with acute promyelocytic leukemia (APL) who are refractory to, or have relapsed from, retinoid and anthracycline chemotherapy.
• Toxicity: Symptoms of overdose include convulsions, muscle weakness and confusion.
• Affected Organisms: Humans and other mammals
• Biotransformation: The metabolism of arsenic trioxide involves reduction of pentavalent arsenic to trivalent arsenic by arsenate reductase and methylation of trivalent arsenic to monomethylarsonic acid and monomethylarsonic acid to dimethylarsinic acid by methyltransferases. The main site of methylation reactions appears to be the liver. Arsenic is stored mainly in liver, kidney, heart, lung, hair and nails.
• Protein Binding: 75% bound
• Elimination: Trivalent arsenic is mostly methylated in humans and excreted in urine.
• References: Lu J, Chew EH, Holmgren A: Targeting thioredoxin reductase is a basis for cancer therapy by arsenic trioxide. Proc Natl Acad Sci U S A. 2007 Jul 24;104(30):12288-93. Epub 2007 Jul 18. [Pubmed]
• External Links: Wikipedia; RxList; Drugs.com

REFERENCES

• Lu J, Chew EH, Holmgren A: Targeting thioredoxin reductase is a basis for cancer therapy by arsenic trioxide. Proc Natl Acad Sci U S A. 2007 Jul 24;104(30):12288-93. Epub 2007 Jul 18. Pubmed