(E)-Nitenpyram (CED0046913)

Record Information

Version

1.0

Creation Date

2016-05-22 04:30:26 UTC

Update Date

2026-08-18 10:53:34 UTC

Accession Number

CHEM017637

Identification

Common Name

(E)-Nitenpyram

Class

Small Molecule

Description

(E)-Nitenpyram is an organic compound with the formula C11H15ClN4O2 and an average molecular weight of 270.72 g/mol. (E)-Nitenpyram belongs to the halopyridines, a subclass of pyridines and derivatives within the organic compounds. This organoheterocyclic compound has been identified in or released from five recorded sources. These sources include amplifiers from electrical and electronic equipment, floors used in building and construction, and non electric simulated smoking devices from household cleaning and consumer products. Additionally, it is associated with food, food processing and cookware, specifically in the treatment of hops and the preparation of malt.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(1E)-N-((6-Chloro-3-pyridinyl)methyl)-N-ethyl-n'-methyl-2-nitro-1,1-ethenediamine	ChEBI
TI 304	ChEBI
Nitenpyram	ChEBI
(e)-N-(6-Chloro-3-pyridylmethyl)-N-ethyl-n'-methyl-2-nitrovinylidenediamine	MeSH

Chemical Formula

C₁₁H₁₅ClN₄O₂

Average Molecular Mass

270.720 g/mol

Monoisotopic Mass

270.088 g/mol

CAS Registry Number

150824-47-8

IUPAC Name

[(E)-1-{[(6-chloropyridin-3-yl)methyl](ethyl)amino}-2-nitroethenyl](methyl)amine

Traditional Name

nitenpyram

SMILES

[H]C(=C(NC)N(CC)CC1=CN=C(Cl)C=C1)N(=O)=O

InChI Identifier

InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+

InChI Key

CFRPSFYHXJZSBI-DHZHZOJOSA-N

Chemical Taxonomy

Description

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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Halopyridines

Direct Parent

2-halopyridines

Alternative Parents

Substituents

2-halopyridine
Aryl chloride
Aryl halide
Heteroaromatic compound
C-nitro compound
Organic nitro compound
Secondary aliphatic amine
Organic oxoazanium
Secondary amine
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Azacycle
Organonitrogen compound
Organochloride
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Amine
Organohalogen compound
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

chloropyridyl insecticide (CHEBI:39170 )
nitenpyram (CHEBI:39170 )
Neonicotinoid insecticides (C18511 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.32 g/L	ALOGPS
logP	0.57	ALOGPS
logP	1.87	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Basic)	3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	73.98 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	80.77 m³·mol⁻¹	ChemAxon
Polarizability	26.52 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0090000000-664aceaca812c7d0daff	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03dj-0090000000-a993c9a761bf6ee16be9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00r2-4950000000-a321f281eeb4061cb34d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0090000000-313b1680bccebfbf0b64	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-1090000000-f59d57e9000690bbf95b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01ox-9820000000-9b41d0ef972adf02922d	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
997.0	Log mg/kg	[560:1800]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
497	Floors	Building & Construction	Not Available
505	Amplifiers	Electrical & Electronic Equipment	Not Available
547	Preparation Of Malt	Food, food processing & cookware	Not Available
553	Treatment Of Hops	Food, food processing & cookware	Not Available
559	Non Electric Simulated Smoking Devices	Household cleaning & consumer products	Not Available
598	Fertiliser Distributors	Agriculture & land management	Not Available
607	Rodenticides(1)	Agriculture & land management	Not Available
608	Rodenticides	Agriculture & land management	Not Available
634	Buckles	Textiles, leather & furnishings	Not Available
643	Headwear	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Acetylcholine receptor subunit beta-like 2	P25162	Drosophila melanogaster	Predicted (SEA)	0.544945
Click to view 3D structure	Neuronal acetylcholine receptor subunit alpha-4	P09482	Gallus gallus	Predicted (SEA)	0.700643
Click to view 3D structure	Acetylcholine-binding protein	P58154	Lymnaea stagnalis	Predicted (SEA)	3.81461
Click to view 3D structure	Soluble acetylcholine receptor	Q8WSF8	Aplysia californica	Predicted (SEA)	1.01204
Click to view 3D structure	Neuronal acetylcholine receptor subunit alpha-4	O70174	Mus musculus	Predicted (SEA)	0.700643
Click to view 3D structure	Nicotinic acetylcholine receptor alpha 5 subunit	A9XFY4	Musca domestica	Predicted (SEA)	0.544945
Click to view 3D structure	Neuronal acetylcholine receptor subunit alpha-7	P36544	Humans	Predicted (SEA)	110.702
Click to view 3D structure	Nicotinic acetylcholine receptor alpha8 subunit	H6TY12	Periplaneta americana	Predicted (SEA)	1.08989
Click to view 3D structure	Neuronal acetylcholine receptor subunit alpha-3	P32297	Humans	Predicted (SEA)	5.76084
Click to view 3D structure	Epidermal growth factor receptor	P00533	Humans	Predicted (SEA)	4773.71
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	5713.74
Click to view 3D structure	Tyrosine-protein kinase JAK2	O60674	Humans	Predicted (SEA)	4640.9
Click to view 3D structure	Tyrosine-protein kinase JAK3	P52333	Humans	Predicted (SEA)	4583.53
Click to view 3D structure	Mast/stem cell growth factor receptor Kit	P10721	Humans	Predicted (SEA)	4420.75
Click to view 3D structure	Fibroblast growth factor receptor 1	P11362	Humans	Predicted (SEA)	4705.67
Click to view 3D structure	Macrophage colony-stimulating factor 1 receptor	P07333	Humans	Predicted (SEA)	4527.56
Click to view 3D structure	Proto-oncogene tyrosine-protein kinase Src	P12931	Humans	Predicted (SEA)	4909.02
Click to view 3D structure	Vascular endothelial growth factor receptor 2	P35968	Humans	Predicted (SEA)	5409.74
Click to view 3D structure	Toll-like receptor 9	Q9NR96	Humans	Predicted (SEA)	730.459
Click to view 3D structure	Non-receptor tyrosine-protein kinase TYK2	P29597	Humans	Predicted (SEA)	4235.93
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	6000.7
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	6547.28
Click to view 3D structure	Rho-associated protein kinase 2	O75116	Humans	Predicted (SEA)	4927.08
Click to view 3D structure	Tyrosine-protein kinase Lck	P06239	Humans	Predicted (SEA)	5552.28
Click to view 3D structure	Fatty acid synthase	P49327	Humans	Predicted (SEA)	1239.52