Etrimfos solution - analytical standard, 100ug/ml in acetone , CAS No.38260-54-7

CAS: 38260-54-7 Cat. No.: E114915 Peso molecular: 292.29 Beilstein Registry Number: 7136389 Número EC: 253-855-9

GRADE & PURITY Analytical standard, 100ug/ml in acetone

Synonyms

AKOS015898813 | 6-ethoxy-2-ethylpyrimidin-4-yl methyl methoxy(sulfanylidene)phosphonite | Etrimfos 1000 microg/mL in Acetone | Dimethyl-O-(2-ethyl-4-ethoxy-pyrimidinyl-6)-thionophosphate | ETRIMFOS | OMS 1806 | San 197 | Tox21_301572 | Ekamet | ENT 29126

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

AKOS015898813 | 6-ethoxy-2-ethylpyrimidin-4-yl methyl methoxy(sulfanylidene)phosphonite | Etrimfos 1000 microg/mL in Acetone | Dimethyl-O-(2-ethyl-4-ethoxy-pyrimidinyl-6)-thionophosphate | ETRIMFOS | OMS 1806 | San 197 | Tox21_301572 | Ekamet | ENT 29126

Especificaciones y pureza

analytical standard, 100ug/ml in acetone

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Grado

Analytical standard

Nombres e identificadores

• Sonrisas canónicas: CCC1=NC(=CC(=N1)OP(=S)(OC)OC)OCC
• IUPAC Name: (6-ethoxy-2-ethylpyrimidin-4-yl)oxy-dimethoxy-sulfanylidene-λ5-phosphane
• InChIKey: FGIWFCGDPUIBEZ-UHFFFAOYSA-N
• INCHI: 1S/C10H17N2O4PS/c1-5-8-11-9(15-6-2)7-10(12-8)16-17(18,13-3)14-4/h7H,5-6H2,1-4H3
• Isómeros SMILES: CCC1=NC(=CC(=N1)OP(=S)(OC)OC)OCC
• WGK Alemania: 3
• RTECS: TF8350000
• Número ONU: 3082
• Peso molecular: 292.29
• Beilstein: 7136389
• Reaxy-Rn: 7136389
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7136389&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Organic thiophosphoric acids and derivatives
      • Subclass Thiophosphoric acid esters
        • Level5 Aryl thiophosphates
          • Level6 Pyrimidinyl phosphorothioates

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Organic thiophosphoric acids and derivatives
• Subclass: Thiophosphoric acid esters
• Intermediate Tree Nodes: Aryl thiophosphates
• Direct Parent: Pyrimidinyl phosphorothioates
• Alternative Parents: Thiophosphate triesters Alkyl aryl ethers Pyrimidines and pyrimidine derivatives Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidinyl phosphorothioate - Thiophosphate triester - Alkyl aryl ether - Pyrimidine - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrimidinyl phosphorothioates. These are organic compounds containing the thiophosphoric acid functional group or a derivative thereof, with the general structure ROP(OR')(OR'')=S, where R= pyrimidine, R' = organyl group , and R\" = any atom.
• 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

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

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

Mecanismos de acción

Propiedades químicas y físicas

• Punto de inflamación (°F): >100 °C
• Punto de inflamación (°C): >100°C
• Peso molecular: 292.290 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 292.065 Da
• Monoisotopic Mass: 292.065 Da
• Topological Polar Surface Area: 94.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 287.000
• 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

Referencias

1. Linfeng Chen, Xike Tian, Yong Li, Liqiang Lu, Yulun Nie, Yanxin Wang.  (2020)  Broad-spectrum pesticide screening by multiple cholinesterases and thiocholine sensors assembled high-throughput optical array system.  JOURNAL OF HAZARDOUS MATERIALS,      [PMID:33254811] [10.1016/j.jhazmat.2020.123830]