[(3H)oxy](3H)

• ChemBase ID: 130041
• Molecular Formular: H2O
• Molecular Mass: 18.01528
• Monoisotopic Mass: 18.01056468
• SMILES: O
• Canonical SMILES: O
• InChI: InChI=1S/H2O/h1H2
• InChIKey: XLYOFNOQVPJJNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(^3H)oxy](^3H); water
• IUPAC Systematic name: (^3H₂)Water
• IUPAC Traditional name: tritiated water; water
• Synonyms: Super-heavy water; Tritium oxide; Ditritium oxide; Tritiated water; Water-[3H]

Database IDs

• CAS Number: 13670-17-2; 14940-65-9
• MDL Number: MFCD00190083
• PubChem SID: 162224326
• PubChem CID: 104752
• CHEBI ID: 29374
• Chemspider ID: 94563
• MeSH Name: tritium+oxide
• Wikipedia Title: Tritiated_water

CALCULATED PROPERTIES

• Acid pKa: 15.7
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.652
• LogD (pH = 7.4): -0.652
• Log P: -0.652
• Molar Refractivity: 3.7 cm^3
• Polarizability: 1.4714895 Å^3
• Polar Surface Area: 25.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+4

Safety Information

• European Hazard Symbols: R
• UN Number: 2910
• German water hazard class: 3
• Hazard Class: 7
• Main Hazard: Corrosive (C); Radioactive
• RID/ADR: UN 2910 7
• Storage Temperature: 2-8°C