tetrahydroxycyclohexa-2,5-diene-1,4-dione hydrate

• ChemBase ID: 102776
• Molecular Formular: C6H6O7
• Molecular Mass: 190.10764
• Monoisotopic Mass: 190.01135253
• SMILES: O.OC1=C(O)C(=O)C(=C(O)C1=O)O
• Canonical SMILES: OC1=C(O)C(=O)C(=C(C1=O)O)O.O
• InChI: InChI=1S/C6H4O6.H2O/c7-1-2(8)4(10)6(12)5(11)3(1)9;/h7-8,11-12H;1H2
• InChIKey: CJFTUKFVMMYYHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrahydroxycyclohexa-2,5-diene-1,4-dione hydrate
• IUPAC Traditional name: kelox hydrate; THQ hydrate
• Synonyms: Tetrahydroxy-1,4-quinone hydrate; Tetroquinone; Tetrahydroxy-1,4-benzoquinone; TETRAHYDROXY-1,4-QUINONE MONOHYDRATE; 2,3,5,6-Tetrahydroxycyclohexa-2,5-diene-1,4-dione hydrate; 四羟基对苯醌; 四羟基-1,4-苯醌 水合物

Database IDs

• CAS Number: 123334-16-7; 319-89-1
• EC Number: 206-275-5
• MDL Number: MFCD00149070
• PubChem SID: 162089064; 24899987
• PubChem CID: 6420048

CALCULATED PROPERTIES

• Acid pKa: 5.983917
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.1737244
• LogD (pH = 7.4): -2.4796166
• Log P: -1.050517
• Molar Refractivity: 38.8984 cm^3
• Polarizability: 13.534979 Å^3
• Polar Surface Area: 115.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 95+%; 99%
• Empirical Formula (Hill Notation): C6H4O6 · xH2O

DETAILS

MP Biomedicals - 02103013

Crystalline
Monohydrate
A titration indicator for Ba and SO₄

Sigma Aldrich - T17000

Packaging
5 g in glass bottle
Application
Effector of xanthine oxidase1