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Demeton S - analytical standard, high purity , CAS No.126-75-0
Basic Description
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 Temp
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
Product Description
Demeton-S is an inhibitor of colinesterase as well as an insecticide.
Taxonomic Classification
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.
Associated Targets(Human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
1-diethoxyphosphorylsulfanyl-2-ethylsulfanylethane
INCHI
InChI=1S/C8H19O3PS2/c1-4-10-12(9,11-5-2)14-8-7-13-6-3/h4-8H2,1-3H3
InChIKey
GRPRVIYRYGLIJU-UHFFFAOYSA-N
Smiles
CCOP(=O)(OCC)SCCSCC
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=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
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
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J2129483