Mepronil (CHEM008110)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:38:18 UTC
Update Date2016-11-09 01:13:44 UTC
Accession NumberCHEM008110
Identification
Common NameMepronil
ClassSmall Molecule
DescriptionA member of the class of benzamides, obtained by formal condensation of the carboxy group of 2-methylbenzoic acid with the amino group of 3-(ispropyloxy)aniline. A fungicide used to control diseases caused by Basidomycetes including Rhizoctonia and Puccinia spp.
Contaminant Sources
  • My Exposome Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
2-Methyl-3'-isopropoxybenzanilideChEBI
2-Methyl-N-(3-(1-methylethoxy)phenyl)benzamideChEBI
2-Methyl-N-[3-(propan-2-yloxy)phenyl]benzamideChEBI
3'-Isopropoxy-2-methylbenzanilideChEBI
3'-Isopropoxy-2-methylbenzoic acid anilideChEBI
3'-Isopropoxy-O-toluanilideChEBI
b1-2459ChEBI
BasitacChEBI
3'-Isopropoxy-2-methylbenzoate anilideGenerator
Chemical FormulaC17H19NO2
Average Molecular Mass269.338 g/mol
Monoisotopic Mass269.142 g/mol
CAS Registry Number55814-41-0
IUPAC Name2-methyl-N-[3-(propan-2-yloxy)phenyl]benzene-1-carboximidic acid
Traditional NameN-(3-isopropoxyphenyl)-2-methylbenzenecarboximidic acid
SMILESCC(C)OC1=CC=CC(=C1)N=C(O)C1=CC=CC=C1C
InChI IdentifierInChI=1S/C17H19NO2/c1-12(2)20-15-9-6-8-14(11-15)18-17(19)16-10-5-4-7-13(16)3/h4-12H,1-3H3,(H,18,19)
InChI KeyBCTQJXQXJVLSIG-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAnilides
Direct ParentBenzanilides
Alternative Parents
Substituents
  • Benzanilide
  • Benzamide
  • Benzoic acid or derivatives
  • O-toluamide
  • Toluamide
  • Phenoxy compound
  • Benzoyl
  • Phenol ether
  • Alkyl aryl ether
  • Toluene
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Ether
  • Carboxylic acid derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0038 g/LALOGPS
logP4.06ALOGPS
logP4.92ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)8.2ChemAxon
pKa (Strongest Basic)0.96ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area41.82 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity83.02 m³·mol⁻¹ChemAxon
Polarizability30.41 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0290000000-70fcdf81f8e79a03f944Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-016r-1970000000-9eefdf3e25531a4b4c9cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0wp4-9610000000-d410a7611002bf1c2d3dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0190000000-e91e4ea0d21c64176f5eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-2490000000-005e3adf693fe08e996dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000x-8920000000-6df4f49f6fe13cc547cfSpectrum
MSMass Spectrum (Electron Ionization)splash10-014i-3920000000-ac055aa80dea6805c345Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkMeprobamate
Chemspider IDNot Available
ChEBI ID81823
PubChem Compound ID41632
Kegg Compound IDC18548
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=20088408
2.