ContaminantDB: (E)-Nitenpyram

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 04:30:26 UTC

Update Date

2016-11-09 01:15:38 UTC

Accession Number

CHEM017637

Identification

Common Name

(E)-Nitenpyram

Class

Small Molecule

Description

A nitenpyram in which the double bond has E configuration.

Contaminant Sources

STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

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

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

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	1	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	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0090000000-664aceaca812c7d0daff	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dj-0090000000-a993c9a761bf6ee16be9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00r2-4950000000-a321f281eeb4061cb34d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-313b1680bccebfbf0b64	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-1090000000-f59d57e9000690bbf95b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01ox-9820000000-9b41d0ef972adf02922d	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DB11438

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Nitenpyram

Chemspider ID

Not Available

ChEBI ID

39170

PubChem Compound ID

3034287

Kegg Compound ID

C18511

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

(E)-Nitenpyram (CHEM017637)

Structure for CHEM017637: (E)-Nitenpyram