Demeton-S-methyl - analytical standard , CAS No.919-86-8

CAS: 919-86-8 Cat. No.: D114167 분자식: C₆H₁₅O₃PS₂ 분자량: 230.29 Beilstein Registry Number: 1707311 EC 번호: 213-052-6

GRADE & PURITY Analytical standard

Synonyms

Duratox | Methyl demeton thioester | Demeton-S-methyl [BSI:ISO] | HSDB 6410 | O,O-Dimethyl 2-ethylmercaptoethyl thiophosphate, thiolo isomer | DEMETON-S-METHYL | DEMETON-S-METHYL [MI] | O,O-dimethyl S-[2-(ethylthio)ethyl]thiophosphate | O,O-Dimethyl-S-(2-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

동의어

Duratox | Methyl demeton thioester | Demeton-S-methyl [BSI:ISO] | HSDB 6410 | O,O-Dimethyl 2-ethylmercaptoethyl thiophosphate, thiolo isomer | DEMETON-S-METHYL | DEMETON-S-METHYL [MI] | O,O-dimethyl S-[2-(ethylthio)ethyl]thiophosphate | O,O-Dimethyl-S-(2-

사양 및 순도

analytical standard

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

분석 표준물질

이름과 식별자

• 정식 스마일: CCSCCSP(=O)(OC)OC
• IUPAC Name: 1-dimethoxyphosphorylsulfanyl-2-ethylsulfanylethane
• InChIKey: WEBQKRLKWNIYKK-UHFFFAOYSA-N
• INCHI: 1S/C6H15O3PS2/c1-4-11-5-6-12-10(7,8-2)9-3/h4-6H2,1-3H3
• 이성체 SMILES: CCSCCSP(=O)(OC)OC
• WGK 독일: 2
• UN 번호: 3018
• 포장 그룹: I
• 분자량: 230.29
• Beilstein: 1707311
• Reaxy-Rn: 1707311
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1707311&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organophosphorus compounds
    • 분류 Organothiophosphorus compounds

• Kingdom: Organic compounds
• Superclass: Organophosphorus compounds
• 분류: 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
• 설명: 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

관련 대상(인간)

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

NR1H4 Tclin Bile acid receptor FXR (6228 Activities)

Discover Target: NR1H4

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

관련 대상(비인간)

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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

작용 메커니즘

화학 및 물리적 특성

• 발화점(°F): 2 °C
• 발화점(°C): 2°C
• 분자량: 230.300 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 230.02 Da
• Monoisotopic Mass: 230.02 Da
• Topological Polar Surface Area: 86.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 146.000
• 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