benzene-1,2,3,5-tetrol

• ChemBase ID: 125089
• Molecular Formular: C6H6O4
• Molecular Mass: 142.10944
• Monoisotopic Mass: 142.02660867
• SMILES: Oc1cc(O)c(O)c(O)c1
• Canonical SMILES: Oc1cc(O)c(c(c1)O)O
• InChI: InChI=1S/C6H6O4/c7-3-1-4(8)6(10)5(9)2-3/h1-2,7-10H
• InChIKey: RDJUHLUBPADHNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzene-1,2,3,5-tetrol
• IUPAC Traditional name: 1,2,3,5-tetrahydroxybenzene
• Synonyms: 1,2,3,5-Benzenetetrol; 1,2,3,5-Tetrahydroxybenzene

Database IDs

• CAS Number: 634-94-6
• PubChem SID: 162219439
• PubChem CID: 12
• CHEBI ID: 16746
• Chemspider ID: 11
• KEGG ID: C03743
• Wikipedia Title: 1,2,3,5-Tetrahydroxybenzene

CALCULATED PROPERTIES

• Acid pKa: 9.136202
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.75888485
• LogD (pH = 7.4): 0.75113493
• Log P: 0.7589845
• Molar Refractivity: 33.9816 cm^3
• Polarizability: 12.85088 Å^3
• Polar Surface Area: 80.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true