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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:00:39 UTC
Update Date2022-03-07 02:56:58 UTC
HMDB IDHMDB0041340
Secondary Accession Numbers
  • HMDB41340
Metabolite Identification
Common NameBenzofenap
DescriptionBenzofenap belongs to the class of organic compounds known as benzoylpyrazoles. These are aromatic compounds containing a benzoyl group substituted with a pyrazole ring. Benzofenap has been detected, but not quantified in, breakfast cereal and cereals and cereal products. This could make benzofenap a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Benzofenap.
Structure
Data?1563863652
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 Weight431.312
Monoisotopic Molecular Weight430.08509793
IUPAC Name2-{[4-(2,4-dichloro-3-methylbenzoyl)-1,3-dimethyl-1H-pyrazol-5-yl]oxy}-1-(4-methylphenyl)ethan-1-one
Traditional Namebenzofenap
CAS Registry Number82692-44-2
SMILES
CN1N=C(C)C(C(=O)C2=C(Cl)C(C)=C(Cl)C=C2)=C1OCC(=O)C1=CC=C(C)C=C1
InChI Identifier
InChI=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
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point133.1 - 133.5 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.00013 mg/mL at 25 °CNot Available
LogP4.69Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB021263
KNApSAcK IDNot Available
Chemspider ID85434
KEGG Compound IDC18555
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound94686
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .