Indoxacarb - analytical standard,Moligand™ , CAS No.144171-61-9

CAS: 144171-61-9 Cat. No.: I133012 Formula: C₂₂H₁₇ClF₃N₃O₇ Molecular Weight: 527.83 EC Number: 604-398-2

GRADE & PURITY Analytical standard, Moligand™

Synonyms

HY-B0834 | Tox21_303872 | INDOXACARB, (R,S)- | methyl 7-chloro-2-[methoxycarbonyl-[4-(trifluoromethoxy)phenyl]carbamoyl]-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4a-carboxylate | NCGC00357134-01 | DPX-MP 062 | EX-A2190 | INDOXACARB (RS)-FORM [MI] | (+-)-

Storage

Room temperature

Shipped In

Normal

Overview

Indoxacarb belongs to oxadiazine class of insecticides, showing broad-spectrum activity against Lepidoptera and other pests. Its mode of action involves blocking of voltage-gated sodium channels and binding to neuronal nicotinic acetylcholine receptors. Application Indoxacarb may be used as an analytical reference standard for the quantification of the analyte in foodstuffs of plant and animal origin using gas chromatography with electron capture detection (GC-ECD) and liquid chromatography coupled to tandem mass spectrometry (LC-MS/MS).

Specifications

Synonyms

HY-B0834 | Tox21_303872 | INDOXACARB, (R,S)- | methyl 7-chloro-2-[methoxycarbonyl-[4-(trifluoromethoxy)phenyl]carbamoyl]-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4a-carboxylate | NCGC00357134-01 | DPX-MP 062 | EX-A2190 | INDOXACARB (RS)-FORM [MI] | (+-)-

Specifications & Purity

analytical standard,Moligand™

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard, Moligand™

Names and Identifiers

Pubchem Sid

528775406

Canonical Smiles

COC(=O)C12CC3=C(C1=NN(CO2)C(=O)N(C4=CC=C(C=C4)OC(F)(F)F)C(=O)OC)C=CC(=C3)Cl

IUPAC Name

methyl 7-chloro-2-[methoxycarbonyl-[4-(trifluoromethoxy)phenyl]carbamoyl]-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4a-carboxylate

InChIKey

VBCVPMMZEGZULK-UHFFFAOYSA-N

INCHI

1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3

Isomeric SMILES

COC(=O)C12CC3=C(C1=NN(CO2)C(=O)N(C4=CC=C(C=C4)OC(F)(F)F)C(=O)OC)C=CC(=C3)Cl

WGK Germany

3

Molecular Weight

527.83

Reaxy-Rn

11322125

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11322125&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylcarbamic acid esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylcarbamic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylcarbamic acid esters
• Alternative Parents: N-phenylureas Indanes Phenoxy compounds Phenol ethers Semicarbazones Aryl chlorides Carbamate esters Methyl esters Trihalomethanes Organic carbonic acids and derivatives Oxacyclic compounds Azacyclic compounds Monocarboxylic acids and derivatives Organofluorides Hydrocarbon derivatives Carbonyl compounds Organopnictogen compounds Organochlorides Alkyl fluorides Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylcarbamic acid ester - N-phenylurea - Indane - Phenoxy compound - Phenol ether - Aryl chloride - Aryl halide - Semicarbazone - Semicarbazide - Carbamic acid ester - Methyl ester - Trihalomethane - Carboxylic acid ester - Carbonic acid derivative - Organoheterocyclic compound - Azacycle - Oxacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organofluoride - Organochloride - Organohalogen compound - Alkyl fluoride - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Organooxygen compound - Carbonyl group - Organic oxygen compound - Organic oxide - Alkyl halide - Halomethane - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylcarbamic acid esters. These are ester derivatives of phenylcarbamic acids.
• External Descriptors: Not available

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

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

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

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

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

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

THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

Discover Target: THRB

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

NR1H4 Tclin Bile acid receptor FXR (6228 Activities)

Discover Target: NR1H4

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

NFKB1 Tclin Nuclear factor NF-kappa-B p105 subunit (1459 Activities)

Discover Target: NFKB1

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

Associated Targets(non-human)

Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

Discover Target: Ppard

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 527.800 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 5
• Exact Mass: 527.071 Da
• Monoisotopic Mass: 527.071 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 912.000
• 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