Oxyfluorfen (CHEM002857)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesTargets (40)XML
Record Information
Version1.0
Creation Date2013-04-25 07:56:53 UTC
Update Date2026-08-19 08:53:33 UTC
Accession NumberCHEM002857
Identification
Common NameOxyfluorfen
ClassSmall Molecule
DescriptionOxyfluorfen is an exogenous organic compound with the formula C15H11ClF3NO4 and an average molecular weight of 361.70 g/mol. It exists as a solid at room temperature. Oxyfluorfen belongs to the diphenylethers, a subclass of benzene and substituted derivatives within the organic compounds. This compound is utilized as an industrial biocide. It is found in or released from ten recorded sources, including building and construction materials such as floors, and food, food processing and cookware, specifically molasses and the treatment of molasses. It is also associated with household cleaning and consumer products, specifically cigar cigarettes, and various electrical and electronic equipment, including colour television systems, discharge lamps, electric switches, radio transmission systems, and still video cameras, among two others. Oxyfluorfen interacts with thirteen recorded protein targets. These include the broad substrate specificity ATP-binding cassette transporter ABCG2, the ATP-dependent translocase ABCB1, the ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (CD38), and cytochrome P450 1A1 (CYP1A1), along with nine other proteins.
Contaminant Sources
  • Clean Air Act Chemicals
  • HPV EPA Chemicals
  • My Exposome Chemicals
  • STOFF IDENT Compounds
  • T3DB toxins
  • ToxCast & Tox21 Chemicals
Contaminant Type
  • Ether
  • Herbicide
  • Household Toxin
  • Organic Compound
  • Organochloride
  • Organofluoride
  • Synthetic Compound
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
OxyfluorofenMeSH
Chemical FormulaC15H11ClF3NO4
Average Molecular Mass361.700 g/mol
Monoisotopic Mass361.033 g/mol
CAS Registry Number42874-03-3
IUPAC Name2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene
Traditional Nameoxyfluorfen
SMILESCCOC1=C(C=CC(OC2=C(Cl)C=C(C=C2)C(F)(F)F)=C1)[N+]([O-])=O
InChI IdentifierInChI=1S/C15H11ClF3NO4/c1-2-23-14-8-10(4-5-12(14)20(21)22)24-13-6-3-9(7-11(13)16)15(17,18)19/h3-8H,2H2,1H3
InChI KeyOQMBBFQZGJFLBU-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
  • Nitrophenyl ether
  • Diaryl ether
  • Trifluoromethylbenzene
  • Nitrobenzene
  • Phenoxy compound
  • Nitroaromatic compound
  • Phenol ether
  • Alkyl aryl ether
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Organic nitro compound
  • C-nitro compound
  • Ether
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic oxoazanium
  • Organohalogen compound
  • Alkyl halide
  • Alkyl fluoride
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organochloride
  • Organofluoride
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Membrane
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateSolid
AppearanceWhite powder.
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00078 g/LALOGPS
logP4.6ALOGPS
logP5.09ChemAxon
logS-5.7ALOGPS
pKa (Strongest Basic)-5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area64.28 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity81.61 m³·mol⁻¹ChemAxon
Polarizability30.34 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-003r-1769000000-df977b3ebe5088cb8b0bSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-01ql-0940000000-b695f029454204c9d39fSpectrum
LC-MS/MSLC-MS/MS Spectrum - 60V, Positivesplash10-000i-0690000000-1e8071fd6881b97d3362Spectrum
LC-MS/MSLC-MS/MS Spectrum - 45V, Positivesplash10-0f79-0190000000-01510ce51e7f0a0a6d96Spectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0fri-0093000000-788cecb0eb84ed3961b8Spectrum
LC-MS/MSLC-MS/MS Spectrum - 15V, Positivesplash10-03di-0009000000-488df719a013b26bbc89Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0009000000-ab5b7890aae942f41d8fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0009000000-ebd8ec6f39e9a5bc8e98Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-005i-1906000000-837b5a3e9656688912abSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0009000000-42248a28f4761c28acb3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0009000000-79e99a0e9a4180518bfdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0005-7915000000-6cc60a27948c0897f634Spectrum
MSMass Spectrum (Electron Ionization)splash10-0w29-5198000000-e217309804cf3e3d7968Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)No indication of carcinogenicity to humans (not listed by IARC).
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0256013
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 ID35974
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDC18881
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available