2-{2-[2-(nitrooxy)ethoxy]ethoxy}ethyl nitrate

• ChemBase ID: 129991
• Molecular Formular: C6H12N2O8
• Molecular Mass: 240.16808
• Monoisotopic Mass: 240.05936535
• SMILES: C(CO[N+](=O)[O-])OCCOCCO[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)OCCOCCOCCO[N+](=O)[O-]
• InChI: InChI=1S/C6H12N2O8/c9-7(10)15-5-3-13-1-2-14-4-6-16-8(11)12/h1-6H2
• InChIKey: AGCQZYRSTIRJFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(nitrooxy)ethoxy]ethoxy}ethyl nitrate
• IUPAC Traditional name: triethylene glycol, dinitrate
• Synonyms: TEGDN; Triethylene glycol dinitrate

Database IDs

• CAS Number: 111-22-8
• PubChem SID: 162224277
• PubChem CID: 8099
• Wikipedia Title: Triethylene_glycol_dinitrate

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 0.54727304
• LogD (pH = 7.4): 0.54727304
• Log P: 0.54727304
• Molar Refractivity: 50.0286 cm^3
• Polarizability: 18.918913 Å^3
• Polar Surface Area: 128.56 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: pale yellow oily liquid
• Melting Point: -19°C
• Density: 1.33 g/cm^3