Vinclozolin in Acetone - analytical standard, 10ug/ml in acetone , CAS No.50471-44-8

CAS: 50471-44-8 Cat. No.: V109750 Molecular Weight: 286.11 Beilstein Registry Number: 8331312 EC Number: 256-599-6 PubChem CID: 39676

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

Synonyms

VINCLOZOLIN|50471-44-8|Ronilan|Vinclozoline|Ornalin|Vorlan|Vinchlozoline|BAS 352 F|BAS 35204F|3-(3,5-Dichlorophenyl)-5-ethenyl-5-methyl-2,4-oxazolidinedione|2,4-Oxazolidinedione, 3-(3,5-dichlorophenyl)-5-ethenyl-5-methyl-|N-3,5-Dichlorophenyl-5-methyl-5-v

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

VINCLOZOLIN | 50471-44-8 | Ronilan | Vinclozoline | Ornalin | Vorlan | Vinchlozoline | BAS 352 F | BAS 35204F | 3-(3, 5-Dichlorophenyl)-5-ethenyl-5-methyl-2, 4-oxazolidinedione | 2, 4-Oxazolidinedione, 3-(3, 5-dichlorophenyl)-5-ethenyl-5-methyl- | N-3, 5-Dichlorophenyl-5-methyl-5-v

Specifications & Purity

analytical standard, 10ug/ml in acetone

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

• Pubchem Sid: 528769371
• Canonical Smiles: CC1(C(=O)N(C(=O)O1)C2=CC(=CC(=C2)Cl)Cl)C=C
• IUPAC Name: 3-(3,5-dichlorophenyl)-5-ethenyl-5-methyl-1,3-oxazolidine-2,4-dione
• InChIKey: FSCWZHGZWWDELK-UHFFFAOYSA-N
• INCHI: 1S/C12H9Cl2NO3/c1-3-12(2)10(16)15(11(17)18-12)9-5-7(13)4-8(14)6-9/h3-6H,1H2,2H3
• Isomeric SMILES: CC1(C(=O)N(C(=O)O1)C2=CC(=CC(=C2)Cl)Cl)C=C
• WGK Germany: 3
• RTECS: RP8530000
• PubChem CID: 39676
• UN Number: 3077
• Packing Group: III
• Molecular Weight: 286.11
• Beilstein: 8331312

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Oxazolidinediones Aryl chlorides Dicarboximides Carbamate esters Organic carbonic acids and derivatives Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1,3-dichlorobenzene - Oxazolidinedione - Aryl chloride - Aryl halide - Oxazolidinone - Dicarboximide - Oxazolidine - Carbamic acid ester - Carbonic acid derivative - Carboxylic acid derivative - Oxacycle - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organopnictogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organic oxide - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• External Descriptors: Carbamate pesticides - Dicarboximide fungicides

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)

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RXRA Tclin Retinoid X receptor alpha (3637 Activities)

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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

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Associated Targets(non-human)

Faah Anandamide amidohydrolase (3907 Activities)

Discover Target: Faah

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Oryza sativa (2923 Activities)

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Saccharomyces cerevisiae (19171 Activities)

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Fusarium oxysporum (3998 Activities)

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Botrytis cinerea (4183 Activities)

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Colletotrichum fragariae (147 Activities)

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Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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Elatine triandra (342 Activities)

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Pontederia vaginalis (622 Activities)

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Echinochloa oryzicola (1513 Activities)

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Schoenoplectiella juncoides (1014 Activities)

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Rotala indica (446 Activities)

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Cyperus difformis (556 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 108°C
• Molecular Weight: 286.110 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 284.996 Da
• Monoisotopic Mass: 284.996 Da
• Topological Polar Surface Area: 46.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 391.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• 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. Yang Li, Xiaohuan Zang, Yahuan Li, Shuaihua Zhang, Chun Wang, Zhi Wang.  (2023)  Selective extraction of fungicides from fruit samples with defective UiO-66 as solid-phase microextraction fiber coating.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2023.108608]