ContaminantDB: Flonicamid

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

Record Information

Version

1.0

Creation Date

2016-06-03 11:36:09 UTC

Update Date

2016-11-09 01:23:02 UTC

Accession Number

CHEM044041

Identification

Common Name

Flonicamid

Class

Small Molecule

Description

A pyridinecarboxamide that is nicotinamide substituted by a trifluoromethyl group at position 4 and a cyanomethyl group at the carbamoyl nitrogen atom.

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-Cyanomethyl-4-trifluoromethylnicotinamide	MeSH
N-(Cyanomethyl)-4-(trifluoromethyl)pyridine-3-carboximidate	Generator

Chemical Formula

C₉H₆F₃N₃O

Average Molecular Mass

229.162 g/mol

Monoisotopic Mass

229.046 g/mol

CAS Registry Number

158062-67-0

IUPAC Name

N-(cyanomethyl)-4-(trifluoromethyl)pyridine-3-carboximidic acid

Traditional Name

N-(cyanomethyl)-4-(trifluoromethyl)pyridine-3-carboximidic acid

SMILES

OC(=NCC#N)C1=CN=CC=C1C(F)(F)F

InChI Identifier

InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16)

InChI Key

RLQJEEJISHYWON-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as nicotinamides. These are heterocyclic aromatic compounds containing a pyridine ring substituted at position 3 by a carboxamide group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Pyridinecarboxylic acids and derivatives

Direct Parent

Nicotinamides

Alternative Parents

Substituents

Nicotinamide
Heteroaromatic compound
Carboximidic acid
Carboximidic acid derivative
Carbonitrile
Nitrile
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Azacycle
Organonitrogen compound
Organofluoride
Organohalogen compound
Organic oxygen compound
Organooxygen compound
Alkyl halide
Organic nitrogen compound
Alkyl fluoride
Hydrocarbon derivative
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

organofluorine compound (CHEBI:39291 )
nitrile (CHEBI:39291 )
pyridinecarboxamide (CHEBI:39291 )
Pesticides (C18463 )

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	0.12 g/L	ALOGPS
logP	0.88	ALOGPS
logP	0.81	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	5.48	ChemAxon
pKa (Strongest Basic)	3.49	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	69.27 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	49.44 m³·mol⁻¹	ChemAxon
Polarizability	18.16 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 16V, positive	splash10-0uk9-0590000000-210abc8094fe6e222d0d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 6V, positive	splash10-001i-0090000000-25c897bd6614798f4cad	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 13V, positive	splash10-001i-0090000000-4f55a36a150411c9a699	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 20V, positive	splash10-0ul0-0590000000-019836f8609876643129	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 27V, positive	splash10-0fft-0920000000-ae4120d6f5d4bc2e0e37	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 34V, positive	splash10-0002-0900000000-575f4fb9d534df22bc12	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 41V, positive	splash10-0002-2900000000-8c66b4639dfdb0665870	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - NA , positive	splash10-0002-1930000000-01a8a0f5df2aaeee97d9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 6V, negative	splash10-004i-0090000000-cec706ac486a788f2cfe	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 20V, negative	splash10-004j-0590000000-9453cd8b7208fafdff0f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 13V, negative	splash10-004i-0090000000-d47ad817994bc6ce40c5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 27V, negative	splash10-004j-0890000000-2a27a91291ff1e658ce2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - NA , negative	splash10-003r-9260000000-7c453a1198f08c708d84	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-6090000000-3b2a79bb68d6b8156877	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05bf-9220000000-4a0030bac8fa7f9a1c0e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-054o-9300000000-ab7626380575ad9cf414	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0090000000-0a57830c778274f72136	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004j-2790000000-4e8418829cf27bfb8380	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-3900000000-21cf737413f2b774f7ff	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

Not Available

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

Flonicamid

Chemspider ID

Not Available

ChEBI ID

39291

PubChem Compound ID

9834513

Kegg Compound ID

C18463

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=20053120

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=24408346

3. https://www.ncbi.nlm.nih.gov/pubmed/?term=24679799

Flonicamid (CHEM044041)

Structure for CHEM044041: Flonicamid