disodium 2-(2,4,5,7-tetraiodo-6-oxido-3-oxo-3H-xanthen-9-yl)benzoate

• ChemBase ID: 295316
• Molecular Formular: C20H6I4Na2O5
• Molecular Mass: 879.85606
• Monoisotopic Mass: 879.61895385
• SMILES: c1ccc(c(c1)c1c2cc(c(c(c2oc2c(c(=O)c(cc12)I)I)I)[O-])I)C(=O)[O-].[Na+].[Na+]
• Canonical SMILES: [O-]C(=O)c1ccccc1c1c2cc(I)c(c(c2oc2c1cc(I)c(=O)c2I)I)[O-].[Na+].[Na+]
• InChI: InChI=1S/C20H8I4O5.2Na/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;;/h1-6,25H,(H,27,28);;/q;2*+1/p-2
• InChIKey: IINNWAYUJNWZRM-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 2-(2,4,5,7-tetraiodo-6-oxido-3-oxo-3H-xanthen-9-yl)benzoate
• IUPAC Traditional name: disodium 2-(2,4,5,7-tetraiodo-3-oxido-6-oxoxanthen-9-yl)benzoate
• Synonyms: C.I. 45430; Tetraiodofluorescein sodium salt; Erythrosin B; 赤藓红B

Database IDs

• CAS Number: 568-63-8
• EC Number: 240-046-0
• MDL Number: MFCD00144257
• PubChem SID: 180680847
• PubChem CID: 27872

CALCULATED PROPERTIES

• Acid pKa: 3.5340328
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.754483
• LogD (pH = 7.4): 1.460709
• Log P: 6.6761565
• Molar Refractivity: 178.223 cm^3
• Polarizability: 55.296604 Å^3
• Polar Surface Area: 89.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Light Sensitive & Hygroscopic
• RTECS: LM5950000
• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A