Demeton S - analytical standard , CAS No.126-75-0

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

CALIDAD & PUREZA 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

Store at 2-8°C

Shipped In

Wet ice

Descripción general

Demeton-S is an inhibitor of colinesterase as well as an insecticide.
An inhibitor of colinesterase and an insecticide.

Especificaciones

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

Especificaciones y pureza

analytical standard

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Patrón analítico

Nombres e identificadores

Pubchem Sid

528770111

Sonrisas canónicas

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

Isómeros SMILES

CCOP(=O)(OCC)SCCSCC

Número ONU

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
    • Clase Organothiophosphorus compounds

• Kingdom: Organic compounds
• Superclass: Organophosphorus compounds
• Clase: 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
• Descripción: 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

Objetivos asociados (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 acción

Propiedades químicas y físicas

• Solubilidad: 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