Kresoxim-methyl (CHEM008245)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:41:45 UTC
Update Date2016-11-09 01:13:45 UTC
Accession NumberCHEM008245
Identification
Common NameKresoxim-methyl
ClassSmall Molecule
DescriptionA carboxylic ester that is the methyl ester of (2E)-(methoxyimino){2-phenyl}acetic acid. A fungicide for the control of scab on apples and pears and other fungal diseases on a wide range of crops.
Contaminant Sources
  • My Exposome Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
BAS 490 FChEBI
Methyl (alphae)-alpha-(methoxyimino)-2-[(2-methylphenoxy)methyl]benzeneacetateChEBI
Methyl (e)-alpha-(methoxyimino)-2-((2-methylphenoxy)methyl)benzeneacetateChEBI
Methyl (e)-methoxyimino[alpha-(O-tolyloxy)-O-tolyl]acetateChEBI
Methyl (alphae)-a-(methoxyimino)-2-[(2-methylphenoxy)methyl]benzeneacetateGenerator
Methyl (alphae)-a-(methoxyimino)-2-[(2-methylphenoxy)methyl]benzeneacetic acidGenerator
Methyl (alphae)-alpha-(methoxyimino)-2-[(2-methylphenoxy)methyl]benzeneacetic acidGenerator
Methyl (alphae)-α-(methoxyimino)-2-[(2-methylphenoxy)methyl]benzeneacetateGenerator
Methyl (alphae)-α-(methoxyimino)-2-[(2-methylphenoxy)methyl]benzeneacetic acidGenerator
Methyl (e)-a-(methoxyimino)-2-((2-methylphenoxy)methyl)benzeneacetateGenerator
Methyl (e)-a-(methoxyimino)-2-((2-methylphenoxy)methyl)benzeneacetic acidGenerator
Methyl (e)-alpha-(methoxyimino)-2-((2-methylphenoxy)methyl)benzeneacetic acidGenerator
Methyl (e)-α-(methoxyimino)-2-((2-methylphenoxy)methyl)benzeneacetateGenerator
Methyl (e)-α-(methoxyimino)-2-((2-methylphenoxy)methyl)benzeneacetic acidGenerator
Methyl (e)-methoxyimino[a-(O-tolyloxy)-O-tolyl]acetateGenerator
Methyl (e)-methoxyimino[a-(O-tolyloxy)-O-tolyl]acetic acidGenerator
Methyl (e)-methoxyimino[alpha-(O-tolyloxy)-O-tolyl]acetic acidGenerator
Methyl (e)-methoxyimino[α-(O-tolyloxy)-O-tolyl]acetateGenerator
Methyl (e)-methoxyimino[α-(O-tolyloxy)-O-tolyl]acetic acidGenerator
BAS-490-02FMeSH
Methyl (e)-methoxyimino(alpha-(O-tolyloxy)-O-tolyl)acetateMeSH
Methyl 2- methoxyimino-2-(2-(O-tolyloxymethyl)phenyl)acetateMeSH
BAS-490 FMeSH
BAS-490FMeSH
Kresoxim methyl esterMeSH
BAS 490FMeSH
Methyl (2E)-2-methoxyimino-2-[2-[(2-methylphenoxy)methyl]phenyl]acetic acidGenerator
Kresoxim-methylMeSH
Chemical FormulaC18H19NO4
Average Molecular Mass313.353 g/mol
Monoisotopic Mass313.131 g/mol
CAS Registry Number143390-89-0
IUPAC Namemethyl (2E)-2-(methoxyimino)-2-{2-[(2-methylphenoxy)methyl]phenyl}acetate
Traditional Namemethyl (2E)-(methoxyimino)[2-(2-methylphenoxymethyl)phenyl]acetate
SMILESCO\N=C(\C(=O)OC)C1=CC=CC=C1COC1=CC=CC=C1C
InChI IdentifierInChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3/b19-17+
InChI KeyZOTBXTZVPHCKPN-HTXNQAPBSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassNot Available
Direct ParentPhenol ethers
Alternative Parents
Substituents
  • Phenoxy compound
  • Phenol ether
  • Alkyl aryl ether
  • Toluene
  • Monocyclic benzene moiety
  • Methyl ester
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Ether
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • 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 Solubility0.0017 g/LALOGPS
logP3.71ALOGPS
logP4.34ChemAxon
logS-5.3ALOGPS
pKa (Strongest Basic)-0.16ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area57.12 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity87.45 m³·mol⁻¹ChemAxon
Polarizability32.97 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 21V, positivesplash10-0159-0090000000-74bfe4d602517b2d428dSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 9V, positivesplash10-00sr-0690000000-5051710bf3d32e68337aSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 18V, positivesplash10-00e9-0970000000-3b76c5dfc93d3b3773cbSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 28V, positivesplash10-00si-0930000000-c4dd676955d1454d4e28Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 37V, positivesplash10-00lr-0900000000-8d9a48182386a5ec3de5Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 46V, positivesplash10-0159-1900000000-99fa6eeda22f242133daSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 56V, positivesplash10-0159-3900000000-2584829802d3b5799b49Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0029000000-39b4998f2e1213035799Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0irr-0094000000-8e17174310e09ef45e14Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fba-9530000000-95d35c0d095f2191131fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0039000000-f135ea1834fbc11a625bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01q9-3096000000-fae1f9a20ad096990da7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kjm-9560000000-1d5e803f15d844af3703Spectrum
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 LinkNot Available
Chemspider IDNot Available
ChEBI ID2962
PubChem Compound ID6112114
Kegg Compound IDC11017
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=23197469
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=23277369
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=23452212
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=24061350
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=24210350
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=24611510
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=24936710
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=24997920