Quinalphos - analytical standard, ≥99.5% , CAS No.13593-03-8

CAS: 13593-03-8 Cat. No.: Q109846 Peso molecular: 298.3 Beilstein Registry Number: 754823 Número EC: 237-031-6 PubChem CID: 26124

GRADE & PURITY Analytical standard, ≥99.5%

Synonyms

InChI=1/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-12-9-13-10-7-5-6-8-11(10)14-12/h5-9H,3-4H2,1-2H3 | AC-12671 | CHEBI:8712 | NSC 190986 | JYQUHIFYBATCCY-UHFFFAOYSA-N | O,O-Diaethyl-O-(chinoxalyl-(2))-monothiophosphat [German] | NCGC00164298-01 | Savall | Ekalu

Storage

Protected from light,Room temperature,Desiccated

Shipped In

FedEx DG Service

Specifications

Sinónimos

InChI=1/C12H15N2O3PS/c1-3-15-18(19, 16-4-2)17-12-9-13-10-7-5-6-8-11(10)14-12/h5-9H, 3-4H2, 1-2H3 | AC-12671 | CHEBI:8712 | NSC 190986 | JYQUHIFYBATCCY-UHFFFAOYSA-N | O, O-Diaethyl-O-(chinoxalyl-(2))-monothiophosphat [German] | NCGC00164298-01 | Savall | Ekalu

Especificaciones y pureza

analytical standard, ≥99.5%

Condiciones de almacenamiento de almacenamiento

Protected from light, Room temperature, Desiccated

Enviado en

FedEx DG Service

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

Grado

Analytical standard

Pureza

≥99.5%

Nombres e identificadores

• Sonrisas canónicas: CCOP(=S)(OCC)OC1=NC2=CC=CC=C2N=C1
• IUPAC Name: diethoxy-quinoxalin-2-yloxy-sulfanylidene-λ5-phosphane
• InChIKey: JYQUHIFYBATCCY-UHFFFAOYSA-N
• INCHI: 1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-12-9-13-10-7-5-6-8-11(10)14-12/h5-9H,3-4H2,1-2H3
• Isómeros SMILES: CCOP(=S)(OCC)OC1=NC2=CC=CC=C2N=C1
• WGK Alemania: 3
• RTECS: TF6125000
• PubChem CID: 26124
• Número ONU: 2810
• Peso molecular: 298.3
• Beilstein: 754823

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinoxalines
• Alternative Parents: Aryl thiophosphates Thiophosphate triesters Pyrazines Benzenoids Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoxaline - Aryl thiophosphate - Thiophosphate triester - Thiophosphoric acid ester - Pyrazine - Organic thiophosphoric acid or derivatives - Benzenoid - Heteroaromatic compound - Azacycle - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as quinoxalines. These are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring.
• 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)

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

AHR Tclin Aryl hydrocarbon receptor (1071 Activities)

Discover Target: AHR

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

Objetivos asociados (no humanos)

Oryza sativa (2923 Activities)

Explore this target

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

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

Lepidoptera (26 Activities)

Explore this target

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

Mecanismos de acción

Propiedades químicas y físicas

• Sensibilidad: Light sensitive.
• Índice de refracción: 1.5642
• Punto de inflamación (°F): 100℃
• Punto de inflamación (°C): 100℃
• Punto de ebullición (°C): 142°C
• Punto de fusión (°C): 31-32°C
• Peso molecular: 298.300 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 298.054 Da
• Monoisotopic Mass: 298.054 Da
• Topological Polar Surface Area: 85.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 322.000
• 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. Zhang Zhenxing, Meng Min, Wu Qiong, Kim Jeong-Han, Zhu Yongzhe.  (2023)  Biodegradation and metabolic pathway of quinalphos by Cunninghamella elegans ATCC36112.  BIOTECHNOLOGY LETTERS,  45  (7): (873-883).  [PMID:37195489] [10.1007/s10529-023-03393-9]

2. Wanqi Jiang, Zan Yang, Fei Tong, Siyu Zhang, Lu Zhu, Lei Wang, Lunjing Huang, Kang Liu, Mingming Zheng, Yibin Zhou, Ruyan Hou, Yingnan Liu.  (2023)  Two birds with one stone: An enzyme-regulated ratiometric fluorescent and photothermal dual-mode probe for organophosphorus pesticide detection.  BIOSENSORS & BIOELECTRONICS,      [PMID:36638562] [10.1016/j.bios.2023.115074]

3. 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]

4. Hui Ouyang, Wenwen Wang, Qi Shu, Zhifeng Fu.  (2018)  Novel chemiluminescent immunochromatographic assay using a dual-readout signal probe for multiplexed detection of pesticide residues.  ANALYST,  143  (12): (2883-2888).  [PMID:29790876] [10.1039/C8AN00661J]

5. Qianqian Lu, Lingling Guo, Xinxin Xu, Hua Kuang, Liqiang Liu, Chuanlai Xu, Maozhong Sun.  (2025)  A multiplex fluorescent microsphere immunochromatography assay for simultaneous detection of phorate, fenthion, and profenofos.  FOOD CHEMISTRY,      [PMID:39808984] [10.1016/j.foodchem.2025.142850]

6. Zheng Wang, Hui Li, Chuang Jiang, Wenya Liu, Siyu Zhang, Yibin Zhou, Kang Liu, Yaqing Xiao, Ruyan Hou, Xiaochun Wan, Yingnan Liu.  (2024)  Mn-modified porphyrin metal–organic framework mediated colorimetric and photothermal dual-channel probe for sensitive detection of organophosphorus pesticides.  JOURNAL OF COLLOID AND INTERFACE SCIENCE,      [PMID:38335790] [10.1016/j.jcis.2024.02.062]