Norflurazon (CHEM002854)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesTargets (38)XML
Record Information
Version1.0
Creation Date2013-04-25 07:56:53 UTC
Update Date2026-08-18 21:59:17 UTC
Accession NumberCHEM002854
Identification
Common NameNorflurazon
ClassSmall Molecule
DescriptionNorflurazon is an exogenous solid with the chemical formula C12H9ClF3N3O and an average molecular weight of 303.67 g/mol. Norflurazon belongs to the trifluoromethylbenzenes, a subclass of benzene and substituted derivatives within the organic compounds. Industrially, the compound is utilized as a biocide and as a degradant or impurity. The compound is found in or released from seven recorded sources, including building and construction floors, as well as food, food processing and cookware, specifically molasses and the treatment of molasses. It is also associated with household cleaning and consumer products, such as cigar cigarettes, and electrical and electronic equipment, including antennas, radio transmission systems, television systems, and video games. Norflurazon has thirteen recorded protein targets, which include the collagen alpha-1(III) chain (COL3A1), cytochrome P450 1A1 (CYP1A1), cytochrome P450 1A2 (CYP1A2), cytochrome P450 2B6 (CYP2B6), and nine other proteins.
Contaminant Sources
  • Clean Air Act Chemicals
  • EPA Endocrine Screening
  • HPV EPA Chemicals
  • My Exposome Chemicals
  • STOFF IDENT Compounds
  • T3DB toxins
  • ToxCast & Tox21 Chemicals
Contaminant Type
  • Amide
  • Amine
  • Ester
  • Herbicide
  • Organic Compound
  • Organochloride
  • Organofluoride
  • Pesticide
  • Synthetic Compound
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4-Chloro-5-(methylamino)-2-(alpha,alpha,alpha-trifluoro-m-tolyl)-3(2H)-pyridazinoneChEBI
4-Chloro-5-(methylamino)-2-[3-(trifluoromethyl)phenyl]-3(2H)-pyridazinoneChEBI
SAN 9789ChEBI
SolicamChEBI
ZorialChEBI
4-Chloro-5-(methylamino)-2-(a,a,a-trifluoro-m-tolyl)-3(2H)-pyridazinoneGenerator
4-Chloro-5-(methylamino)-2-(α,α,α-trifluoro-m-tolyl)-3(2H)-pyridazinoneGenerator
NorfluorazonMeSH
NorflurazoneMeSH
4-chloro-5-(methylamino)-2-(alpha, alpha, alpha-trifluoro-m-Tolyl)-3(2H)-pyridazinoneMeSH
Chemical FormulaC12H9ClF3N3O
Average Molecular Mass303.668 g/mol
Monoisotopic Mass303.039 g/mol
CAS Registry Number27314-13-2
IUPAC Name4-chloro-5-(methylamino)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
Traditional Nametelok
SMILESCNC1=C(Cl)C(=O)N(N=C1)C1=CC(=CC=C1)C(F)(F)F
InChI IdentifierInChI=1S/C12H9ClF3N3O/c1-17-9-6-18-19(11(20)10(9)13)8-4-2-3-7(5-8)12(14,15)16/h2-6,17H,1H3
InChI KeyNVGOPFQZYCNLDU-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassTrifluoromethylbenzenes
Direct ParentTrifluoromethylbenzenes
Alternative Parents
Substituents
  • Trifluoromethylbenzene
  • Aminopyridazine
  • Pyridazinone
  • Secondary aliphatic/aromatic amine
  • Aryl chloride
  • Aryl halide
  • Pyridazine
  • Vinylogous amide
  • Heteroaromatic compound
  • Lactam
  • Azacycle
  • Organoheterocyclic compound
  • Secondary amine
  • Organic oxide
  • Amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organochloride
  • Organohalogen compound
  • Organic oxygen compound
  • Alkyl halide
  • Alkyl fluoride
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 Solubility0.024 g/LALOGPS
logP2.66ALOGPS
logP2.42ChemAxon
logS-4.1ALOGPS
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area44.7 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity69.8 m³·mol⁻¹ChemAxon
Polarizability25.87 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0029000000-b5f051bfca0781b1d78aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0049000000-fe8fce316bc5851844acSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0019-9370000000-51fdef1c21c08eda2ca1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0119000000-b0976b302d5de1854265Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0gb9-5966000000-653c68784e80944d5595Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-3950000000-1ea0f349c205ab5fadfaSpectrum
MSMass Spectrum (Electron Ionization)splash10-0udi-4917000000-ed23cbbf30380e64499aSpectrum
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/SourcesThis is a man-made compound that is used as a pesticide.
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 ID50842
PubChem Compound ID33775
Kegg Compound IDC18874
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=16659463
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=24936791
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=26735720