ContaminantDB: Fenoxanil

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:41:50 UTC

Update Date

2016-11-09 01:13:45 UTC

Accession Number

CHEM008249

Identification

Common Name

Fenoxanil

Class

Small Molecule

Description

A monocarboxylic acid amide obtained by formal condensation of the carboxy group of 2-(2,4-dichlorophenoxy)propanoic acid with the amino group of 2-amino-2,3-dimethylbutanenitrile.

Contaminant Sources

My Exposome Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₅H₁₈Cl₂N₂O₂

Average Molecular Mass

329.220 g/mol

Monoisotopic Mass

328.075 g/mol

CAS Registry Number

115852-48-7

IUPAC Name

N-(1-cyano-1,2-dimethylpropyl)-2-(2,4-dichlorophenoxy)propanimidic acid

Traditional Name

N-(1-cyano-1,2-dimethylpropyl)-2-(2,4-dichlorophenoxy)propanimidic acid

SMILES

CC(C)C(C)(N=C(O)C(C)OC1=C(Cl)C=C(Cl)C=C1)C#N

InChI Identifier

InChI=1S/C15H18Cl2N2O2/c1-9(2)15(4,8-18)19-14(20)10(3)21-13-6-5-11(16)7-12(13)17/h5-7,9-10H,1-4H3,(H,19,20)

InChI Key

IUOKJNROJISWRO-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Halobenzenes

Direct Parent

Dichlorobenzenes

Alternative Parents

Substituents

Phenoxy compound
1,3-dichlorobenzene
Phenol ether
Alkyl aryl ether
Aryl chloride
Aryl halide
Carboximidic acid
Carboximidic acid derivative
Ether
Carbonitrile
Nitrile
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

aromatic ether (CHEBI:84016 )
monocarboxylic acid amide (CHEBI:84016 )
nitrile (CHEBI:84016 )
dichlorobenzene (CHEBI:84016 )
Amide fungicides (C18519 )

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	0.0057 g/L	ALOGPS
logP	4.09	ALOGPS
logP	4.73	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	2.76	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	65.61 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	83.22 m³·mol⁻¹	ChemAxon
Polarizability	33.12 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	splash10-03di-0903000000-e2b8fb15759acd45a73d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03xs-6942000000-17fa77a9a9290505c51b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-9800000000-2998ee09463304c8499a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0439000000-5b394ff6464c07a75dde	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0923000000-b82e5f0801724f5d2a39	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-3900000000-67d9848779e1c110380f	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

Not Available

Chemspider ID

Not Available

ChEBI ID

84016

PubChem Compound ID

11262655

Kegg Compound ID

C18519

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Fenoxanil (CHEM008249)

Structure for CHEM008249: Fenoxanil