Dichlofenthion - analytical standard , CAS No.97-17-6

CAS: 97-17-6 Cat. No.: D114534 Molecular Weight: 315.15 Beilstein Registry Number: 1993440 EC Number: 202-564-5

GRADE & PURITY Analytical standard

Synonyms

DICHLOFENTHION|97-17-6|Hexanema|Mobilawn|Nemacide|Tri-vc 13|ECP (pesticide)|Nemacide VC-13|v-C-13|V-C 13|VC 13|Dichlofention|Dichlorofenthion|Diethyl 2,4-dichlorophenyl phosphorothionate|ENT 17470|NSC 52964|VC-13 Nemacide|O-2,4-Dichlorophenyl O,O-diethyl

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

DICHLOFENTHION | 97-17-6 | Hexanema | Mobilawn | Nemacide | Tri-vc 13 | ECP (pesticide) | Nemacide VC-13 | v-C-13 | V-C 13 | VC 13 | Dichlofention | Dichlorofenthion | Diethyl 2, 4-dichlorophenyl phosphorothionate | ENT 17470 | NSC 52964 | VC-13 Nemacide | O-2, 4-Dichlorophenyl O, O-diethyl

Specifications & Purity

analytical standard

Storage

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

Names and Identifiers

• Canonical Smiles: CCOP(=S)(OCC)OC1=C(C=C(C=C1)Cl)Cl
• IUPAC Name: (2,4-dichlorophenoxy)-diethoxy-sulfanylidene-λ5-phosphane
• InChIKey: WGOWCPGHOCIHBW-UHFFFAOYSA-N
• INCHI: 1S/C10H13Cl2O3PS/c1-3-13-16(17,14-4-2)15-10-6-5-8(11)7-9(10)12/h5-7H,3-4H2,1-2H3
• Isomeric SMILES: CCOP(=S)(OCC)OC1=C(C=C(C=C1)Cl)Cl
• WGK Germany: 3
• RTECS: TF0350000
• UN Number: 2810
• Molecular Weight: 315.15
• Beilstein: 1993440
• Reaxy-Rn: 1993440
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1993440&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic thiophosphoric acids and derivatives
      • Subclass Thiophosphoric acid esters
        • Level5 Aryl thiophosphates
          • Level6 Phenyl thiophosphates

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic thiophosphoric acids and derivatives
• Subclass: Thiophosphoric acid esters
• Intermediate Tree Nodes: Aryl thiophosphates
• Direct Parent: Phenyl thiophosphates
• Alternative Parents: Thiophosphate triesters Phenoxy compounds Dichlorobenzenes Aryl chlorides Organooxygen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenyl thiophosphate - Phenoxy compound - Thiophosphate triester - 1,3-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Benzenoid - Monocyclic benzene moiety - Organic oxygen compound - Organohalogen compound - Organochloride - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenyl thiophosphates. These are organothiophosphorus compounds that contain a thiophosphoric acid O-esterified with a phenyl 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)

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

Associated Targets(non-human)

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

Mechanisms of Action

Chemical and Physical Properties

• Boil Point(°C): 164-169°C
• Molecular Weight: 315.150 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 313.97 Da
• Monoisotopic Mass: 313.97 Da
• Topological Polar Surface Area: 59.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 270.000
• 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. Fubin Yang, Songrui Li, Jiutong Ma, Qiong Jia.  (2024)  Confinement of CuNCs with aZIF-8 via one-pot encapsulation: Construction of an enzyme-free sensor toward fluorescence and smartphone detection of chlorpyrifos based on the inner filter effect.  JOURNAL OF FOOD COMPOSITION AND ANALYSIS,      [PMID:] [10.1016/j.jfca.2024.106685]

2. Songrui Li, Fubin Yang, Junying Li, Yongcun Zou, Qiong Jia.  (2025)  Construction of CuNCs/AgNPs based fluorescent platform for specific enzyme-free detection of trichlorfon.  ANALYTICA CHIMICA ACTA,      [PMID:40288871] [10.1016/j.aca.2025.344030]