Triclofos sodium , GABA-A receptor; anion channel positive modulator, CAS No.7246-20-0, GABA-A receptor; anion channel positive modulator

CAS: 7246-20-0 Cat. No.: T671159 Molecular Weight: 251.36

Synonyms

Triclofos sodium | Tricloryl (TN) | SCH-10159 | Monosodium 2,2,2-trichloroethyl monohydrogen phosphate | Sch 10159 | DTXSID60993262 | TRICLOFOS SODIUM (MART.) | TRICLOFOS SODIUM [USAN] | 2,2,2-Trichloroethanol dihydrogen phosphate sodium salt | 9F90KA5Q8U

Storage

Room temperature

Specifications

Synonyms

Triclofos sodium | Tricloryl (TN) | SCH-10159 | Monosodium 2, 2, 2-trichloroethyl monohydrogen phosphate | Sch 10159 | DTXSID60993262 | TRICLOFOS SODIUM (MART.) | TRICLOFOS SODIUM [USAN] | 2, 2, 2-Trichloroethanol dihydrogen phosphate sodium salt | 9F90KA5Q8U

Storage

Room temperature

Action Type

POSITIVE MODULATOR

Mechanism of action

GABA-A receptor; anion channel positive modulator

Names and Identifiers

• Canonical Smiles: C(C(Cl)(Cl)Cl)OP(=O)(O)[O-].[Na+]
• IUPAC Name: sodium;2,2,2-trichloroethyl hydrogen phosphate
• InChIKey: WFKJEZKHPGDCRK-UHFFFAOYSA-M
• INCHI: 1S/C2H4Cl3O4P.Na/c3-2(4,5)1-9-10(6,7)8;/h1H2,(H2,6,7,8);/q;+1/p-1
• Isomeric SMILES: C(C(Cl)(Cl)Cl)OP(=O)(O)[O-].[Na+]
• Molecular Weight: 251.36
• Reaxy-Rn: 15339614
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15339614&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic phosphoric acids and derivatives
      • Subclass Phosphate esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic phosphoric acids and derivatives
• Subclass: Phosphate esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Alkyl phosphates
• Alternative Parents: Organic metal halides Organooxygen compounds Organochlorides Organic sodium salts Organic oxides Hydrocarbon derivatives Alkyl chlorides Organic cations
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alkyl phosphate - Organic metal halide - Organic alkali metal salt - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic sodium salt - Organic salt - Organooxygen compound - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Organic cation - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl phosphates. These are organic compounds containing a phosphate group that is linked to one or more alkyl chains.
• 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

Chemical and Physical Properties

• Molecular Weight: 251.360 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 249.873 Da
• Monoisotopic Mass: 249.873 Da
• Topological Polar Surface Area: 69.600 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 158.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3

References

1. Honglin Li, Congcong Du, Ting Guo, Hongyuan Zhou, Ying Zhou, Xinrui Huang, Yu Hao Zhang, Shuo Wang, Xiaozhu Liu, Liang Ma.  (2023)  Ratiometric electrochemical aptasensor based on split aptamer and Au-RGO for detection of Aflatoxin M1.  JOURNAL OF DAIRY SCIENCE,      [PMID:38101746] [10.3168/jds.2023-23864]