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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 12:51:11 UTC
Update Date2021-09-26 23:07:33 UTC
HMDB IDHMDB0253946
Secondary Accession NumbersNone
Metabolite Identification
Common NameLactofen
DescriptionLactofen 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. Lactofen is an extremely weak basic (essentially neutral) compound (based on its pKa). Lactofen is a potentially toxic compound. It is used in postemergence applications to certain crops which are resistant to its action. The name 'Lactofen' is approved by the American National Standards Institute and the Weed Science Society of America, and is also approved in China (乳氟禾草灵). Lactofen is a complex ester of acifluorfen and is a nitrophenyl ether selective herbicide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Lactofen is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Lactofen is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
Synonyms
ValueSource
1'-(Carboethoxy)ethyl 5-(2-chloro-4-(trifluoromethyl)phenoxy)-2-nitrobenzoateMeSH
Chemical FormulaC19H15ClF3NO7
Average Molecular Weight461.773
Monoisotopic Molecular Weight461.048914161
IUPAC Nameethyl 2-{5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyloxy}propanoate
Traditional Namelactofen
CAS Registry NumberNot Available
SMILES
CCOC(=O)C(C)OC(=O)C1=C(C=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=C1)[N+]([O-])=O
InChI Identifier
InChI=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
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkLactofen
METLIN IDNot Available
PubChem Compound62276
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. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]