1,2,4,5,6,8-hexahydroxy-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 109344
• Molecular Formular: C14H8O8
• Molecular Mass: 304.20852
• Monoisotopic Mass: 304.02191722
• SMILES: Oc1cc(O)c2C(=O)c3c(c(O)cc(O)c3O)C(=O)c2c1O
• Canonical SMILES: Oc1cc(O)c(c2c1C(=O)c1c(C2=O)c(O)cc(c1O)O)O
• InChI: InChI=1S/C14H8O8/c15-3-1-5(17)11(19)9-7(3)13(21)10-8(14(9)22)4(16)2-6(18)12(10)20/h1-2,15-20H
• InChIKey: MMRNCQMFQXTUGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4,5,6,8-hexahydroxy-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 1,2,4,5,6,8-hexahydroxyanthracene-9,10-dione
• Synonyms: ANTHRACENE BLUE

Database IDs

• PubChem SID: 162106266
• PubChem CID: 80762

CALCULATED PROPERTIES

• Acid pKa: 7.279862
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): 3.690194
• LogD (pH = 7.4): 3.2630365
• Log P: 3.6973143
• Molar Refractivity: 73.0364 cm^3
• Polarizability: 27.153152 Å^3
• Polar Surface Area: 155.52 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05210715

MP Biomedicals Rare Chemical collection