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

CAS: 126-75-0 Cat. No.: D115073 Molecular Weight: 258.34 EC Number: 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

Store at 2-8°C

Shipped In

Wet ice

Overview

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

Specifications

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

Specifications & Purity

analytical standard

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: CCOP(=O)(OCC)SCCSCC
• UN Number: 3017
• Molecular Weight: 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
    • Class Organothiophosphorus compounds

• Kingdom: Organic compounds
• Superclass: Organophosphorus compounds
• Class: 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
• Description: 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

Associated Targets(Human)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Ethanol, Propylene Glycol, and Toluene
• Molecular Weight: 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