Lactofen (CHEM002830)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesTargets (47)XML
Record Information
Version1.0
Creation Date2013-04-25 07:56:52 UTC
Update Date2026-08-20 01:57:54 UTC
Accession NumberCHEM002830
Identification
Common NameLactofen
ClassSmall Molecule
DescriptionLactofen is an exogenous organic compound with the formula C19H15ClF3NO7 and an average molecular weight of 461.77 g/mol. It exists as a solid at room temperature. Lactofen belongs to the diphenylethers, a subclass of benzene and substituted derivatives within the organic compounds. It is a nitrophenyl ether selective herbicide and a complex ester of acifluorfen, used in postemergence applications for specific crops resistant to its action. The name "Lactofen" is approved by the Weed Science Society of America, the American National Standards Institute, and is also approved in China (乳氟禾草灵). The compound has been found in or released from three recorded sources: discharge lamps in electrical and electronic equipment, floors in building and construction, and drinking water and water supply. The recorded exposure route for this substance is oral. Lactofen interacts with 19 recorded protein targets, which include the C-C motif chemokine 2 (CCL2), the C-X-C motif chemokine 10 (CXCL10), the prostaglandin E2 receptor EP2 subtype (PTGER2), and peroxisome proliferator-activated receptor alpha (PPARA), along with 15 other proteins.
Contaminant Sources
  • Clean Air Act Chemicals
  • HPV EPA Chemicals
  • My Exposome Chemicals
  • STOFF IDENT Compounds
  • T3DB toxins
  • ToxCast & Tox21 Chemicals
Contaminant Type
  • Ester
  • Ether
  • Herbicide
  • Organic Compound
  • Organochloride
  • Organofluoride
  • Pesticide
  • Synthetic Compound
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
1'-(Carboethoxy)ethyl 5-(2-chloro-4-(trifluoromethyl)phenoxy)-2-nitrobenzoateMeSH
Chemical FormulaC19H15ClF3NO7
Average Molecular Mass461.773 g/mol
Monoisotopic Mass461.049 g/mol
CAS Registry Number77501-63-4
IUPAC Name(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
Traditional Namelactofen
SMILESCCOC(=O)C(C)OC(=O)C1=C(C=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=C1)[N+]([O-])=O
InChI IdentifierInChI=1S/C19H15ClF3NO7/c1-3-29-17(25)10(2)30-18(26)13-9-12(5-6-15(13)24(27)28)31-16-7-4-11(8-14(16)20)19(21,22)23/h4-10H,3H2,1-2H3
InChI KeyCONWAEURSVPLRM-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
  • Benzoate ester
  • Nitrobenzene
  • Benzoic acid or derivatives
  • Phenoxy compound
  • Nitroaromatic compound
  • Benzoyl
  • Phenol ether
  • Halobenzene
  • Chlorobenzene
  • Aryl chloride
  • Aryl halide
  • Dicarboxylic acid or derivatives
  • Organic nitro compound
  • C-nitro compound
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Ether
  • Organic oxoazanium
  • Organooxygen compound
  • Organic nitrogen compound
  • Alkyl halide
  • Alkyl fluoride
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organochloride
  • Organopnictogen compound
  • Organohalogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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 Solubility0.0003 g/LALOGPS
logP4.37ALOGPS
logP5.45ChemAxon
logS-6.2ALOGPS
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area107.65 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity102.52 m³·mol⁻¹ChemAxon
Polarizability39.49 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, Positivesplash10-000i-7109200000-e2e7a70c1be98beb6141Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-1100900000-4ffca2f7ace27d23dea0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-3200900000-1f7ac3138ce6d0fff83aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002b-9301000000-85ab21dffcd9691ee92bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-4100900000-27439bae2c413fefad6aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ot-9100400000-6c2d38f32f5f50ad3933Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9100000000-9cad6db929f08d96c5e1Spectrum
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 LinkLactofen
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID62276
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available