Phoxim solution - analytical standard, 10ug/ml in petroleum ether , CAS No.14816-18-3

CAS: 14816-18-3 Cat. No.: P101299 Formula: C₁₂H₁₅N₂O₃PS Molecular Weight: 298.30 EC Number: 238-887-3

GRADE & PURITY Analytical standard, 10ug/ml in petroleum ether

Synonyms

PHOXIM|Baythion|Valexon|Volaton|Valexone|14816-18-3|Foxima|Phoxime|BAY 77488|Bayer 77488|BAY sra 7502|Bayer 9053|BAY 5621|OMS 1170|ENT 27488|Benzoyl cyanide O-(diethoxyphosphinothioyl)oxime|B 77488|(Diethoxy-thiophosphoryloxyimino)-phenyl acetonitrile|3,5

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

Synonyms

PHOXIM | Baythion | Valexon | Volaton | Valexone | 14816-18-3 | Foxima | Phoxime | BAY 77488 | Bayer 77488 | BAY sra 7502 | Bayer 9053 | BAY 5621 | OMS 1170 | ENT 27488 | Benzoyl cyanide O-(diethoxyphosphinothioyl)oxime | B 77488 | (Diethoxy-thiophosphoryloxyimino)-phenyl acetonitrile | 3,5

Specifications & Purity

analytical standard, 10ug/ml in petroleum ether

Storage

Protected from light,Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

Pubchem Sid

528775766

Canonical Smiles

CCOP(=S)(OCC)ON=C(C#N)C1=CC=CC=C1

IUPAC Name

(Z)-N-diethoxyphosphinothioyloxybenzenecarboximidoyl cyanide

InChIKey

ATROHALUCMTWTB-WYMLVPIESA-N

INCHI

1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-14-12(10-13)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3/b14-12+

Isomeric SMILES

CCOP(=S)(OCC)O/N=C(\C#N)/C1=CC=CC=C1

WGK Germany

3

RTECS

MD4740000

UN Number

2810

Molecular Weight

298.30

Reaxy-Rn

2995646

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2995646&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Thiophosphoric acid esters Nitriles Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Organic thiophosphoric acid or derivatives - Thiophosphoric acid ester - Monocyclic benzene moiety - Nitrile - Carbonitrile - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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)

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

PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

Discover Target: PPARG

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

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NR1H4 Tclin Bile acid receptor FXR (6228 Activities)

Discover Target: NR1H4

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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

Discover Target: TP53

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Associated Targets(non-human)

Rattus norvegicus (775804 Activities)

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Plutella xylostella (1838 Activities)

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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

Apolygus lucorum (74 Activities)

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Helicoverpa assulta (231 Activities)

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Ostrinia furnacalis (26 Activities)

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Pieris rapae (141 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Light sensitive.
• Boil Point(°C): 102°C
• Molecular Weight: 298.300 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 298.054 Da
• Monoisotopic Mass: 298.054 Da
• Topological Polar Surface Area: 95.900 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 389.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1