Imidacloprid-urea - ≥98% , CAS No.120868-66-8

CAS: 120868-66-8 Cat. No.: I413104 Molecular Weight: 211.65

GRADE & PURITY ≥98%

Synonyms

1-[(6-chloro-3-pyridinyl) methyl]-2-imidazolidinone | imidacloprid-urea | Q27156939 | ADWTYURAFSWNSU-UHFFFAOYSA- | HY-131964 | starbld0014933 | 2-Imidazolidinone, 1-[(6-chloro-3-pyridinyl)methyl]- | 1-[(6-Chloro-3-pyridinyl)methyl]-2-imidazolidinone | 2-I

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Imidacloprid-urea with a role as a marine xenobiotic metabolite, is the primary imidacloprid soil metabolite, whereas imidacloprid-olefin is the main plant-relevant metabolite and is more toxic to insects than imidacloprid.

Specifications

Synonyms

1-[(6-chloro-3-pyridinyl) methyl]-2-imidazolidinone | imidacloprid-urea | Q27156939 | ADWTYURAFSWNSU-UHFFFAOYSA- | HY-131964 | starbld0014933 | 2-Imidazolidinone, 1-[(6-chloro-3-pyridinyl)methyl]- | 1-[(6-Chloro-3-pyridinyl)methyl]-2-imidazolidinone | 2-I

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Imidacloprid-urea with a role as a marine xenobiotic metabolite, is the primary imidacloprid soil metabolite, whereas imidacloprid-olefin is the main plant-relevant metabolite and is more toxic to insects than imidacloprid.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CN(C(=O)N1)CC2=CN=C(C=C2)Cl
• IUPAC Name: 1-[(6-chloropyridin-3-yl)methyl]imidazolidin-2-one
• InChIKey: ADWTYURAFSWNSU-UHFFFAOYSA-N
• INCHI: 1S/C9H10ClN3O/c10-8-2-1-7(5-12-8)6-13-4-3-11-9(13)14/h1-2,5H,3-4,6H2,(H,11,14)
• Isomeric SMILES: C1CN(C(=O)N1)CC2=CN=C(C=C2)Cl
• Molecular Weight: 211.65
• Reaxy-Rn: 5431580
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5431580&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Halopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Halopyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-halopyridines
• Alternative Parents: Imidazolidinones Aryl chlorides Heteroaromatic compounds Ureas Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-halopyridine - Aryl chloride - Aryl halide - Imidazolidinone - Imidazolidine - Heteroaromatic compound - Carbonic acid derivative - Urea - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-halopyridines. These are organic compounds containing a pyridine ring substituted at the 2-position by a halogen atom.
• External Descriptors: ureas - imidazolidinone - monochloropyridine

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)

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

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

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

CHRNB2 Tclin Neuronal acetylcholine receptor; alpha4/beta2 (3972 Activities)

Discover Target: CHRNB2

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 211.650 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 211.051 Da
• Monoisotopic Mass: 211.051 Da
• Topological Polar Surface Area: 45.200 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 224.000
• 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. Dong Li, Chunran Zhou, Shuai Wang, Zhan Hu, Jia Xie, Canping Pan, Ranfeng Sun.  (2023)  Imidacloprid-induced stress affects the growth of pepper plants by disrupting rhizosphere-plant microbial and metabolite composition.  SCIENCE OF THE TOTAL ENVIRONMENT,      [PMID:37437628] [10.1016/j.scitotenv.2023.165395]