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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:21:22 UTC
Update Date2022-03-07 02:55:11 UTC
HMDB IDHMDB0037112
Secondary Accession Numbers
  • HMDB37112
Metabolite Identification
Common NameAcifluorfen
DescriptionAcifluorfen, also known as blazer, belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. Based on a literature review a significant number of articles have been published on Acifluorfen.
Structure
Data?1563862978
Synonyms
Chemical FormulaC14H7ClF3NO5
Average Molecular Weight361.657
Monoisotopic Molecular Weight360.996484661
IUPAC Name5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid
Traditional Nameacifluorfen
CAS Registry Number50594-66-6
SMILES
OC(=O)C1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1[N+]([O-])=O
InChI Identifier
InChI=1S/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21)
InChI KeyNUFNQYOELLVIPL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylethers
Direct ParentDiphenylethers
Alternative Parents
Substituents
  • Diphenylether
  • Nitrobenzoate
  • Diaryl ether
  • Trifluoromethylbenzene
  • Nitrobenzene
  • Benzoic acid or derivatives
  • Benzoic acid
  • Phenoxy compound
  • Phenol ether
  • Nitroaromatic compound
  • Benzoyl
  • Halobenzene
  • Chlorobenzene
  • Aryl chloride
  • Aryl halide
  • C-nitro compound
  • Organic nitro compound
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Ether
  • Allyl-type 1,3-dipolar organic compound
  • Monocarboxylic acid or derivatives
  • Organic oxoazanium
  • Organic oxygen compound
  • Organic nitrogen compound
  • Alkyl halide
  • Alkyl fluoride
  • Organopnictogen compound
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Hydrocarbon derivative
  • Organochloride
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point240 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.12 mg/mL at 25 °CNot Available
LogP3.70Not 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 IDDB07338
Phenol Explorer Compound IDNot Available
FooDB IDFDB016105
KNApSAcK IDNot Available
Chemspider ID40113
KEGG Compound IDNot Available
BioCyc IDACIFLUORFEN
BiGG IDNot Available
Wikipedia LinkAcifluorfen
METLIN IDNot Available
PubChem Compound44073
PDB IDACJ
ChEBI ID73172
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.. .