[(2,3,4,5-tetrahydroxy-6-oxohexyl)oxy]phosphonic acid

• ChemBase ID: 133184
• Molecular Formular: C6H13O9P
• Molecular Mass: 260.135781
• Monoisotopic Mass: 260.02971863
• SMILES: C(C(C(C(C(C=O)O)O)O)O)OP(=O)(O)O
• Canonical SMILES: O=CC(C(C(C(COP(=O)(O)O)O)O)O)O
• InChI: InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)
• InChIKey: VFRROHXSMXFLSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,3,4,5-tetrahydroxy-6-oxohexyl)oxy]phosphonic acid
• IUPAC Traditional name: glucose-6-phosphate
• Synonyms: D(+)-Glucopyranose 6-phosphate; Robison ester; D-Glucose 6-phosphate solution

Database IDs

• CAS Number: 56-73-5
• EC Number: 200-286-9
• MDL Number: MFCD00136040
• PubChem SID: 24895321; 162227461
• PubChem CID: 99058

CALCULATED PROPERTIES

• Acid pKa: 1.4919091
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -6.09798
• LogD (pH = 7.4): -6.990311
• Log P: -3.6919265
• Molar Refractivity: 48.2185 cm^3
• Polarizability: 19.885412 Å^3
• Polar Surface Area: 164.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: LZ7160000
• European Hazard Symbols: Corrosive (C)
• UN Number: 1760
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-27-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1760 8/PG 2
• Storage Temperature: -20°C

Product Information

• Concentration: ~1 M in H2O (approx. 260 mg per ml)
• Shipped in: dry ice

DETAILS

Sigma Aldrich - G7772

Linkage
Prepared from G 7879.