Sodium Houttuyfonate - ≥98% , CAS No.83766-73-8

CAS: 83766-73-8 Cat. No.: S649296 Molecular Weight: 302.36 PubChem CID: 23663544

GRADE & PURITY ≥98%

Synonyms

Houttuynin sodium bisulfite | sodium;1-hydroxy-3-oxododecane-1-sulfonate

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

Houttuynin sodium bisulfite | sodium;1-hydroxy-3-oxododecane-1-sulfonate

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Sodium Houttuyfonate (Houttuynin sodium bisulfite), the active compound of the Houttuynia plant, is mainly used for treating purulent skin infections, respiratory tract infections, including pneumonia in elderly patients, and chronic bronchitis.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCCCCCCCCC(=O)CC(O)S(=O)(=O)[O-].[Na+]
• IUPAC Name: sodium;1-hydroxy-3-oxododecane-1-sulfonate
• InChIKey: HPPWMWCITPGPKK-UHFFFAOYSA-M
• INCHI: 1S/C12H24O5S.Na/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)18(15,16)17;/h12,14H,2-10H2,1H3,(H,15,16,17);/q;+1/p-1
• Isomeric SMILES: CCCCCCCCCC(=O)CC(O)S(=O)(=O)[O-].[Na+]
• Alternate CAS: 83766-73-8
• PubChem CID: 23663544
• MeSH Entry Terms: sodium houttuyfonate
• Molecular Weight: 302.36

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Beta-hydroxy ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones
• Direct Parent: Beta-hydroxy ketones
• Alternative Parents: Sulfonyls Organosulfonic acids Alkanesulfonic acids Organic sodium salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Beta-hydroxy ketone - Alkanesulfonic acid - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organic alkali metal salt - Organic oxide - Hydrocarbon derivative - Organic sodium salt - Organic salt - Organosulfur compound - Organic cation - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as beta-hydroxy ketones. These are ketones containing a hydroxyl group attached to the beta-carbon atom, relative to the C=O group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

ALB Tchem Serum albumin (2651 Activities)

Discover Target: ALB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 5 mg/mL (16.54 mM; ultrasonic and warming and heat to 60°C)
• Molecular Weight: 302.360 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 11
• Exact Mass: 302.116 Da
• Monoisotopic Mass: 302.116 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 324.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

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