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| Other Sizes |
| Targets |
Xylenol Orange tetrasodium salt does not have a defined pharmacological target. It is a chemical reagent used for analytical and research applications. The compound functions as a metallochromic indicator by forming colored chelate complexes with metal ions in solution, which can be measured spectrophotometrically. It is particularly useful for the detection of transition metals such as iron and copper.
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| ln Vitro |
In vitro, Xylenol Orange tetrasodium salt is used as a metallochromic indicator for the detection and quantification of metal ions. It is employed in colorimetric assays for measuring total iron-binding capacity, ferritin, and other iron-related tests in laboratory settings. The dye's sensitivity to changes in metal concentration results in a color shift from yellow to red when bound to iron. It is also used in FBX (ferrous benzoic xylenon orange) gel preparation.
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| ln Vivo |
In vivo data for Xylenol Orange tetrasodium salt are limited, as the compound is a chemical reagent used primarily for in vitro analytical applications. It is not intended for therapeutic administration. The compound may be used in animal studies as a staining or imaging agent, but it has no established in vivo pharmacokinetic or pharmacodynamic profile as a drug.
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| Enzyme Assay |
For in vitro analytical assays, Xylenol Orange tetrasodium salt is used as a metallochromic indicator for metal ion detection. Standard protocols involve preparing the indicator solution in appropriate buffer and adding it to samples containing metal ions. The formation of colored chelate complexes is measured spectrophotometrically. For EDTA titrations, the indicator is added to the sample solution, and the color change from yellow to red indicates the endpoint of the titration.
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| Cell Assay |
For in vitro cell-based experiments, Xylenol Orange tetrasodium salt is not typically used directly in cell culture. It is a chemical reagent used for analytical chemistry applications. The compound may be used in the preparation of staining reagents or in the analysis of cell culture samples, but it is not added directly to cell cultures as a test compound.
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| Animal Protocol |
In vivo animal studies for Xylenol Orange tetrasodium salt are limited. The compound may be used in animal studies as a staining or imaging agent, such as in FBX gel preparation for MRI studies. It is not administered to animals as a therapeutic compound and has no established in vivo efficacy or safety profile as a drug.
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| ADME/Pharmacokinetics |
Pharmacokinetic data for Xylenol Orange tetrasodium salt are not available, as the compound is not a drug and is not administered to living organisms. The compound has a molecular weight of 760.58 g/mol and is water-soluble. As a highly charged, large molecular weight dye, it is expected to have very limited oral bioavailability and poor membrane permeability.
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| Toxicity/Toxicokinetics |
Xylenol Orange tetrasodium salt is a research chemical and should be handled with appropriate laboratory safety precautions. As a dye and indicator, it may cause skin and eye irritation. The compound should be stored under appropriate conditions. Specific LD₅₀ values, acute toxicity classifications, and chronic toxicity data are not available in the public literature. Standard safety practices include the use of personal protective equipment.
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| Additional Infomation |
Xylenol Orange tetrasodium salt (CAS 3618-43-7) is a research-grade chemical reagent, not an FDA-approved pharmaceutical drug. Its primary applications are as a metallochromic indicator for the detection and quantification of metal ions in analytical chemistry. It is used as a photometric reagent and metal indicator for EDTA titrations. The compound is also used in FBX gel preparation for MRI studies. No clinical trials or approved indications exist for this compound.
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| Molecular Formula |
C31H28N2NA4O13S
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|---|---|
| Molecular Weight |
760.58
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| Exact Mass |
738.108
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| CAS # |
3618-43-7
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| PubChem CID |
107431
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| Appearance |
Brown to red solid powder
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| Boiling Point |
904.1ºC at 760 mmHg
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| Melting Point |
195 °C (dec.)(lit.)
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| Flash Point |
500.6ºC
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
15
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| Rotatable Bond Count |
10
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| Heavy Atom Count |
51
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| Complexity |
1150
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| Defined Atom Stereocenter Count |
0
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| SMILES |
CC1=CC(=CC(=C1O)CN(CC(=O)O)CC(=O)O)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4)C)O)CN(CC(=O)O)CC(=O)O.[Na]
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| InChi Key |
BNUSJMLSIYZYPC-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C31H32N2O13S.Na/c1-17-7-21(9-19(29(17)42)11-32(13-25(34)35)14-26(36)37)31(23-5-3-4-6-24(23)47(44,45)46-31)22-8-18(2)30(43)20(10-22)12-33(15-27(38)39)16-28(40)41;/h3-10,42-43H,11-16H2,1-2H3,(H,34,35)(H,36,37)(H,38,39)(H,40,41);
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| HS Tariff Code |
2934.99.9001
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| Storage |
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month Note: Please store this product in a sealed and protected environment, avoid exposure to moisture. |
| Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
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| Solubility (In Vitro) |
DMSO: 8.33 mg/mL (10.95 mM)
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 0.83 mg/mL (1.09 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 8.3 mg/mL clear DMSO stock solution to 400 μL of PEG300 and mix evenly; then add 50 μL of Tween-80 to the above solution and mix evenly; then add 450 μL of normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 0.83 mg/mL (1.09 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 8.3 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 1.3148 mL | 6.5739 mL | 13.1479 mL | |
| 5 mM | 0.2630 mL | 1.3148 mL | 2.6296 mL | |
| 10 mM | 0.1315 mL | 0.6574 mL | 1.3148 mL |
*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
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