(2H3)benzene-1,3,5-triol

• ChemBase ID: 176679
• Molecular Formular: C6H6O3
• Molecular Mass: 126.11004
• Monoisotopic Mass: 126.03169405
• SMILES: c1c(cc(cc1O)O)O
• Canonical SMILES: Oc1cc(O)cc(c1)O
• InChI: InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H
• InChIKey: QCDYQQDYXPDABM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₃)benzene-1,3,5-triol
• IUPAC Traditional name: (^2H₃)benzene-1,3,5-triol
• Synonyms: 1,3,5-Benzenetriol-d3; 1,3,5-Trihydroxybenzene-d3; Benzene-s-triol-d3; Dilospan S-d3; NSC 1572-d3; Phloroglucin-d3; Phloroglucine-d3; Spasfon-Lyoc-d3; sym-Trihydroxybenzene-d3; Phloroglucinol-d3Discontinued

Database IDs

• CAS Number: 1036711-64-4
• PubChem SID: 164232589
• PubChem CID: 71751650

CALCULATED PROPERTIES

• Acid pKa: 9.126325
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.0624478
• LogD (pH = 7.4): 1.0545149
• Log P: 1.0625498
• Molar Refractivity: 32.0007 cm^3
• Polarizability: 12.200294 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P340003

Labelled Phloroglucinol (P340000). Antispasmodic.

REFERENCES

• Mizuuchi, Y., et al.: Biol. Pharm. Bull., 31, 2205 (2008)
• Li, Y., et al.: Bioorg. Med. Chem., 17, 1963 (2008)
• Zhu, Q., et al.: J. Agric. Food Chem., 57, 1065 (2008)
• da Silva, S., et al.: Eur. J. Med. Chem., 44, 312 (2008)