Showing Compound Fenvalerate (FDB008464)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:05 UTC

Update date

2018-05-29 00:43:37 UTC

Primary ID

FDB008464

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Fenvalerate

Description

Fenvalerate, also known as pydrin or acadrex, belongs to the class of organic compounds known as pyrethroids. These are organic compounds similar to the pyrethrins. Some pyrethroids containing a chrysanthemic acid esterified with a cyclopentenone (pyrethrins), or with a phenoxybenzyl group. Based on a literature review a significant number of articles have been published on Fenvalerate.

CAS Number

51630-58-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
a-Cyano-(3-phenoxyphenyl)methyl-4-chloro-a-(1-methylethyl)benzeneacetate	Generator
a-Cyano-(3-phenoxyphenyl)methyl-4-chloro-a-(1-methylethyl)benzeneacetic acid	Generator
a-Cyano-3-phenoxybenzyl 2-(4-chlorophenyl)-3-methylbutyrate	Generator
a-Cyano-3-phenoxybenzyl 2-(4-chlorophenyl)-3-methylbutyric acid	Generator
a-Cyano-m-phenoxybenzyl 2-(p-chlorophenyl)-3-methylbutyrate	Generator
a-Cyano-m-phenoxybenzyl 2-(p-chlorophenyl)-3-methylbutyric acid	Generator
Acadrex	Kegg
Agrofen	HMDB
alpha-Cyano-(3-phenoxyphenyl)methyl-4-chloro-alpha-(1-methylethyl)benzeneacetate	ChEBI
alpha-Cyano-(3-phenoxyphenyl)methyl-4-chloro-alpha-(1-methylethyl)benzeneacetic acid	Generator

Showing 1 to 10 of 51 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.00082 g/L	ALOGPS
logP	6.3	ALOGPS
logP	6.61	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	10.62	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	59.32 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	116.33 m³·mol⁻¹	ChemAxon
Polarizability	43.1 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Chemical Formula

C25H22ClNO3

IUPAC name

cyano(3-phenoxyphenyl)methyl 2-(4-chlorophenyl)-3-methylbutanoate

InChI Identifier

InChI=1S/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3

InChI Key

NYPJDWWKZLNGGM-UHFFFAOYSA-N

Isomeric SMILES

CC(C)C(C(=O)OC(C#N)C1=CC(OC2=CC=CC=C2)=CC=C1)C1=CC=C(Cl)C=C1

Average Molecular Weight

419.9

Monoisotopic Molecular Weight

419.128821282

Classification

Description

Belongs to the class of organic compounds known as pyrethroids. These are organic compounds similar to the pyrethrins. Some pyrethroids containing a chrysanthemic acid esterified with a cyclopentenone (pyrethrins), or with a phenoxybenzyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Pyrethroids

Alternative Parents

Substituents

Pyrethroid skeleton
Diphenylether
Diaryl ether
Benzyloxycarbonyl
Phenylpropane
Phenoxy compound
Phenol ether
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Carboxylic acid ester
Nitrile
Carbonitrile
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organohalogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organochloride
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

aromatic ether (CHEBI:5014 )
carboxylic ester (CHEBI:5014 )
monochlorobenzenes (CHEBI:5014 )
Pyrethroid insecticides (C10988 )
Pyrethroid pesticides (C10988 )

Ontology

Coma

Vascular disorders:

Hypotension

General disorders and administration site conditions:

Pain

Respiratory, thoracic and mediastinal disorders:

Cough

Psychiatric disorders:

Irritability

Gastrointestinal disorders:

Nervous system disorders:

Tremor

Ingestion

Source:

Biological:

Animal

Biological location:

Biofluid and excreta:

Urine

Cell and elements:

Extracellular

Subcellular:

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Environmental role:

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp37 300°	DFC
Charge	Not Available
Density	d2525 1.18	DFC
Experimental logP	6.20	HANSCH,C ET AL. (1995)
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 71.51%; H 5.28%; Cl 8.44%; N 3.34%; O 11.43%	DFC
Melting Point	39.5-53.7 oC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-00or-2910100000-b8a7f37127eaef8c569e	2014-09-20	View Spectrum
Predicted GC-MS	Fenvalerate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0aor-3960000000-ede98846b29accb0213c	Spectrum
Predicted GC-MS	Fenvalerate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Fenvalerate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Fenvalerate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0411900000-52e6fc0c3b6bf03d7e0c	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-1911400000-22ea92c000b7ebbdd209	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kb-2900000000-261eba4b78d3491193c5	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0411900000-52e6fc0c3b6bf03d7e0c	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-1911400000-22ea92c000b7ebbdd209	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kb-2900000000-261eba4b78d3491193c5	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0010900000-719044399473cc10fb91	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014l-4443900000-c2b2a294f3547faa9c98	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9610000000-3bc7143c5e05c9a317a8	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0010900000-719044399473cc10fb91	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014l-4443900000-c2b2a294f3547faa9c98	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9610000000-3bc7143c5e05c9a317a8	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05fr-0971700000-e1d0fb924d4c8c3aa703	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00or-0910000000-6dd73ae505d0f37939cc	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0920000000-ab183d0d2ab38ae2f6ee	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0aou-0890400000-f05c1fef2a5658843ae3	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-2940300000-0599451e1ad86f10e978	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9110000000-2d94ef50fc108c410d10	2021-09-24	View Spectrum

NMR

Type	Description		View
1D NMR	¹³C NMR Spectrum (1D, 100.40 MHz, CDCl₃, experimental)		Spectrum

External Links

ChemSpider ID

3230

ChEMBL ID

Not Available

KEGG Compound ID

C10988

Pubchem Compound ID

3347

Pubchem Substance ID

Not Available

ChEBI ID

5014

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31791

CRC / DFC (Dictionary of Food Compounds) ID

DLC14-U:DLC14-U

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Fenvalerate

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

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References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Fenvalerate (FDB008464)

Structure for FDB008464 (Fenvalerate)