3-Thiophenamine, N-(2-methoxy-1-methylethyl)-2,4-dimethyl- (CHEM015360)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:49:16 UTC
Update Date2016-11-09 01:15:12 UTC
Accession NumberCHEM015360
Identification
Common Name3-Thiophenamine, N-(2-methoxy-1-methylethyl)-2,4-dimethyl-
ClassSmall Molecule
DescriptionBenzofenap is found in cereals and cereal products. Benzofenap is a herbicide used on rice.
Contaminant Sources
  • FooDB Chemicals
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-[4-(2,4-dichloro-m-Toluoyl)-1,3-dimethylpyrazol-5-yloxy]-4'-methylacetophenoneHMDB
4-(2,4-dichloro-3-Methylbenzoyl)-1,3-dimethyl-5-[(4-methylbenzoyl)methoxy]-1H-pyrazoleHMDB
MY 71HMDB
YukawideHMDB
2-(4-(2,4-Dichloro-m-toluoyl)-1,3-dimethylpyrazol-5-yloxy)-4'-methylacetophenoneMeSH
Chemical FormulaC22H20Cl2N2O3
Average Molecular Mass431.312 g/mol
Monoisotopic Mass430.085 g/mol
CAS Registry Number87676-07-1
IUPAC Name2-{[4-(2,4-dichloro-3-methylbenzoyl)-1,3-dimethyl-1H-pyrazol-5-yl]oxy}-1-(4-methylphenyl)ethan-1-one
Traditional Namebenzofenap
SMILESCN1N=C(C)C(C(=O)C2=C(Cl)C(C)=C(Cl)C=C2)=C1OCC(=O)C1=CC=C(C)C=C1
InChI IdentifierInChI=1S/C22H20Cl2N2O3/c1-12-5-7-15(8-6-12)18(27)11-29-22-19(14(3)25-26(22)4)21(28)16-9-10-17(23)13(2)20(16)24/h5-10H,11H2,1-4H3
InChI KeyJDWQITFHZOBBFE-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzoylpyrazoles. These are aromatic compounds containing a benzoyl group substituted with a pyrazole ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoyl derivatives
Direct ParentBenzoylpyrazoles
Alternative Parents
Substituents
  • Benzoylpyrazole
  • Aryl-phenylketone
  • Alkyl-phenylketone
  • Phenylketone
  • 1,3-dichlorobenzene
  • Aryl ketone
  • Aryl alkyl ketone
  • Chlorobenzene
  • Alkyl aryl ether
  • Halobenzene
  • Toluene
  • Aryl halide
  • Aryl chloride
  • Azole
  • Heteroaromatic compound
  • Pyrazole
  • Vinylogous amide
  • Vinylogous halide
  • Ketone
  • Azacycle
  • Ether
  • Organoheterocyclic compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organic oxide
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 Solubility0.00048 g/LALOGPS
logP4.29ALOGPS
logP5.39ChemAxon
logS-6ALOGPS
pKa (Strongest Acidic)16.65ChemAxon
pKa (Strongest Basic)2.25ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.19 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity125.44 m³·mol⁻¹ChemAxon
Polarizability43.56 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-1900000000-9ab6a7beccdf4f6d5e6fSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0010900000-055646f4e502f7f10c93Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0101900000-a85a81a0c74b5b60806fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0arc-8940000000-68f5739f334fdcd04b1fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0001900000-c5727d7747dec456522dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004l-4113900000-8df297c27abc5ebf5d04Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9441000000-4ca18381c6d3b317dec6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0100900000-d4e1d2180611fb773eefSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-3520900000-632d23d895e76327e2ecSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001l-9170000000-32a2c4c99f431fa7479eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0210900000-54abe43166c81ec864fdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-2981600000-8f32cf0c8fda9c4aa2c9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-054p-5963000000-5dc3bd8f5d8a18bc2d34Spectrum
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 IDHMDB0041340
FooDB IDFDB021263
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID85434
ChEBI IDNot Available
PubChem Compound ID94686
Kegg Compound IDC18555
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.