Demeton S - padrão analítico , CAS No.126-75-0

CAS: 126-75-0 Cat. No.: D115073 Fórmula: C₈H₁₉O₃PS₂ Peso molecular: 258.34 Número CE: 204-801-8

GRADE & PURITY Analytical standard

Synonyms

Demeton o,s | GRPRVIYRYGLIJU-UHFFFAOYSA-N | NCGC00257793-01 | O,O-Diethyl S-ethyl-2-ethylmercaptophosphorothiolate | Thioldemeton | NCGC00357287-01 | Thiol systox | ISOSYSTOX | SCHEMBL117918 | 3UQ7N6O63K | O,O-Diethyl S-[2-(ethylthio)ethyl] thiophosphate

Storage

Armazenar a 2-8°C

Shipped In

Gelo húmido

Visão geral

O Demeton-S é um inibidor da colinesterase e também um inseticida.
Um inibidor da colinesterase e um inseticida.

Specifications

Sinónimos

Demeton o,s | GRPRVIYRYGLIJU-UHFFFAOYSA-N | NCGC00257793-01 | O,O-Diethyl S-ethyl-2-ethylmercaptophosphorothiolate | Thioldemeton | NCGC00357287-01 | Thiol systox | ISOSYSTOX | SCHEMBL117918 | 3UQ7N6O63K | O,O-Diethyl S-[2-(ethylthio)ethyl] thiophosphate

Especificações e pureza

padrão analítico

Condições de armazenamento de armazenamento

Armazenar a 2-8°C

Enviado em

Gelo húmido

Grau

Analytical standard

Nomes e identificadores

Pubchem Sid

528770111

Sorrisos canónicos

CCOP(=O)(OCC)SCCSCC

IUPAC Name

1-diethoxyphosphorylsulfanyl-2-ethylsulfanylethane

InChIKey

GRPRVIYRYGLIJU-UHFFFAOYSA-N

INCHI

1S/C8H19O3PS2/c1-4-10-12(9,11-5-2)14-8-7-13-6-3/h4-8H2,1-3H3

SMILES isoméricas

CCOP(=O)(OCC)SCCSCC

Número UN

3017

Peso molecular

258.34

Reaxy-Rn

1709166

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1709166&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organophosphorus compounds
    • Classe Organothiophosphorus compounds

• Kingdom: Organic compounds
• Superclass: Organophosphorus compounds
• Classe: Organothiophosphorus compounds
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Organothiophosphorus compounds
• Alternative Parents: Sulfenyl compounds Dialkylthioethers Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Dialkylthioether - Sulfenyl compound - Thioether - Organothiophosphorus compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Aliphatic acyclic compound
• Descrição: This compound belongs to the class of organic compounds known as organothiophosphorus compounds. These are organic derivatives of thiophosphonic acid, thiophosphoric acid, dithiophosphoric acid, or phosphorotrithioic acid, or derivatives thereof. Thiophosphonic acid, dithiophosphoric acid, thiophosphoric acid, and phosphorotrithioic acid are thiophosphorus compounds with the formula OP(O)(=S), OP(S)(=S)O, OP(O)(=S)O, and OP(=S)(S)S, respectively.
• External Descriptors: Organophosphorus insecticides

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

Alvos associados (humanos)

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

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

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

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

RXRA Tclin Retinoid X receptor alpha (3637 Activities)

Discover Target: RXRA

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Soluble in Ethanol, Propylene Glycol, and Toluene
• Peso molecular: 258.300 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 9
• Exact Mass: 258.051 Da
• Monoisotopic Mass: 258.051 Da
• Topological Polar Surface Area: 86.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 168.000
• 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: 1