Showing Metabocard for 1,3,5-trihydroxybenzene (BASm0000552)
| Common Name | 1,3,5-trihydroxybenzene |
|---|---|
| Description | Phloroglucinol is a benzenetriol. It is an organic compound that is used in the synthesis of pharmaceuticals and explosives. This molecule exists in two forms, or tautomers, 1,3,5-trihydroxybenzene, which has phenol-like, and 1,3,5-cyclohexanetrione (phloroglucin), which has ketone-like character. These two tautomers are in equilibrium. Phloroglucinol is a useful intermediate because it is polyfunctional. 1,3,5-Trihydroxybenzene has been found to be a metabolite in Pseudomonas (PMID: 15826166 ). |
| Structure | |
| Molecular Formula | C6H6O3 |
| Average Mass | 126.11000 |
| Monoisotopic Mass | 126.03169 |
| IUPAC Name | benzene-1,3,5-triol |
| Traditional Name | Phloroglucinol |
| CAS Registry Number | 108-73-6 |
| SMILES | Oc1cc(O)cc(O)c1 |
| InChI Identifier | InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H |
| InChI Key | QCDYQQDYXPDABM-UHFFFAOYSA-N |
| CHEBI ID | CHEBI:16204 |
| HMDB ID | HMDB0013675 |
| State | Not Available |
| Water Solubility | 3.58e+01 g/l |
| logP | 0.25 |
| logS | -0.55 |
| pKa (Strongest Acidic) | 9.13 |
| pKa (Strongest Basic) | -5.37 |
| Hydrogen Acceptor Count | 3 |
| Hydrogen Donor Count | 3 |
| Polar Surface Area | 60.69 Ų |
| Rotatable Bond Count | 0 |
| Physiological Charge | 0 |
| Formal Charge | 0 |
| Refractivity | 32.00 m³·mol⁻¹ |
| Polarizability | 11.69 |