Phosalone solution - analytical standard, 10μg/ml in acetone , CAS No.2310-17-0

CAS: 2310-17-0 Cat. No.: P114589 Formula: C₁₂H₁₅ClNO₄PS₂ Molecular Weight: 367.81 EC Number: 218-996-2

GRADE & PURITY Analytical standard, 10μg/ml in acetone

Synonyms

Benzphos | S-((6-Chloro-2-oxo-3(2H)-benzoxazolyl)methyl) O,O-diethyl phosphorodithioate | 3-(6-Chloro-2-oxobenzoxazolin-3-yl)methyl-O,O-diethyl phosphorothiolothionate | 3-(O,O-Diethyldithiophosphorylmethyl)-6-chlorobenzoxazolinone | CCG-2037 | Phosalone

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Benzphos | S-((6-Chloro-2-oxo-3(2H)-benzoxazolyl)methyl) O,O-diethyl phosphorodithioate | 3-(6-Chloro-2-oxobenzoxazolin-3-yl)methyl-O,O-diethyl phosphorothiolothionate | 3-(O,O-Diethyldithiophosphorylmethyl)-6-chlorobenzoxazolinone | CCG-2037 | Phosalone

Specifications & Purity

analytical standard, 10μg/ml in acetone

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

• Pubchem Sid: 528769942
• Canonical Smiles: CCOP(=S)(OCC)SCN1C2=C(C=C(C=C2)Cl)OC1=O
• IUPAC Name: 6-chloro-3-(diethoxyphosphinothioylsulfanylmethyl)-1,3-benzoxazol-2-one
• InChIKey: IOUNQDKNJZEDEP-UHFFFAOYSA-N
• INCHI: 1S/C12H15ClNO4PS2/c1-3-16-19(20,17-4-2)21-8-14-10-6-5-9(13)7-11(10)18-12(14)15/h5-7H,3-4,8H2,1-2H3
• Isomeric SMILES: CCOP(=S)(OCC)SCN1C2=C(C=C(C=C2)Cl)OC1=O
• Molecular Weight: 367.81
• Reaxy-Rn: 694650
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=694650&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzoxazoles
      • Subclass Benzoxazolones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzoxazoles
• Subclass: Benzoxazolones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazolones
• Alternative Parents: Aryl chlorides Benzenoids Dithiophosphate O-esters Dithiophosphate S-esters Oxazoles Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Oxacyclic compounds Organothiophosphorus compounds Organooxygen compounds Organopnictogen compounds Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazolone - Aryl chloride - Aryl halide - Dithiophosphate o-ester - Dithiophosphate s-ester - Benzenoid - Azole - Oxazole - Heteroaromatic compound - Organic dithiophosphate - Organothiophosphorus compound - Sulfenyl compound - Oxacycle - Azacycle - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoxazolones. These are organic compounds containing a benzene fused to an oxazole ring (a five-member aliphatic ring with three carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone group.
• 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)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

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AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

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

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

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

ALOX15B Tchem Arachidonate 15-lipoxygenase, type II (7244 Activities)

Discover Target: ALOX15B

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)

Discover Target: HSD17B10

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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LMNA Tbio Prelamin-A/C (36751 Activities)

Discover Target: LMNA

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HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)

Discover Target: HPGD

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SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

Discover Target: SLCO1B1

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SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)

Discover Target: SLCO1B3

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Associated Targets(non-human)

GCN5 Histone acetyltransferase GCN5 (89 Activities)

Discover Target: GCN5

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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

ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)

Discover Target: ffp

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

Nr1i2 Nuclear receptor subfamily 1 group I member 2 (14 Activities)

Discover Target: Nr1i2

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water, easily soluble in methanol, ethanol, and aromatic hydrocarbons.
• Sensitivity: Light sensitive.
• x_flash_point_drop_centigrade: 100°C
• x_melt_point_char: 48°C
• Molecular Weight: 367.800 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 366.987 Da
• Monoisotopic Mass: 366.987 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 418.000
• 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

References

1. Tingting Lang, Meiyu Xiao, Wenyang Cen.  (2023)  Graphene-Based Metamaterial Sensor for Pesticide Trace Detection.  Biosensors-Basel,  13  (5): (560).  [PMID:37232921] [10.3390/bios13050560]

2. Cheng Ye, Meng He, Zhengdong Zhu, Xiaoyi Shi, Maofeng Zhang, Zhiyong Bao, Youju Huang, Changlong Jiang, Jianhua Li, Yucheng Wu.  (2022)  A portable SERS sensing platform for the multiplex identification and quantification of pesticide residues on plant leaves.  Journal of Materials Chemistry C,  10  (36): (12966-12974).  [PMID:] [10.1039/D2TC02926J]

3. Mei-Lan Du, Cheng Yang, Hai-Long Qian, Xiu-Ping Yan.  (2022)  Hydroxyl-functionalized three-dimensional covalent organic framework for selective and rapid extraction of organophosphorus pesticides.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:35500388] [10.1016/j.chroma.2022.463071]

4. 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]

5. Yaseen Tehseen, Pu Hongbin, Sun Da-Wen.  (2019)  Effects of Ions on Core-Shell Bimetallic Au@Ag NPs for Rapid Detection of Phosalone Residues in Peach by SERS.  Food Analytical Methods,  12  (9): (2094-2105).  [PMID:] [10.1007/s12161-019-01454-2]

6. Kang Yan, Li Long, Chen Wanchao, Zhang Feiyu, Du Yiping, Wu Ting.  (2018)  Rapid In Situ SERS Analysis of Pesticide Residues on Plant Surfaces Based on Micelle Extraction of Targets and Stabilization of Ag Nanoparticle Aggregates.  Food Analytical Methods,  11  (11): (3161-3169).  [PMID:] [10.1007/s12161-018-1290-2]

7. 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]

8. Kangmiao Guo, Xiaokun Wu, Fan Zhang, Ying Cao, Zenglei Tan, Shuwen Xiao, Lijie Wu.  (2024)  Deep Eutectic Solvents-Based Ultrasonic-Assisted Dispersive Liquid–Liquid Microextraction for the Determination of Organophosphorus Pesticides in Honeysuckle Dew Samples.  MOLECULES,  29  (14): (3423).  [PMID:39065001] [10.3390/molecules29143423]

9. Yaqing Zhao, Yaming Sun, Chenchen Song, Hailiang Zhao, Shiqi Chai, Xuemeng Xu, Lijun He.  (2025)  Defect-rich Co/N-doped hierarchically porous carbons for rapid and highly efficient adsorption of organophosphorus pesticides from environmental water.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:39855024] [10.1016/j.chroma.2025.465700]