ContaminantDB: Oxyfluorfen

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (14)XML

Record Information

Version

1.0

Creation Date

2013-04-25 07:56:53 UTC

Update Date

2026-03-26 18:36:03 UTC

Accession Number

CHEM002857

Identification

Common Name

Oxyfluorfen

Class

Small Molecule

Description

Oxyfluorfen is a selective pre and postemergent herbicide used to control certain annual broadleaf and grassy weeds in vegetables, fruit, cotton, es] ornamentals and on non-crop areas. It is a contact herbicide and light is required for it to affect target plants.

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

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Oxyfluorofen	MeSH

Chemical Formula

C₁₅H₁₁ClF₃NO₄

Average Molecular Mass

361.700 g/mol

Monoisotopic Mass

361.033 g/mol

CAS Registry Number

42874-03-3

IUPAC Name

4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethoxy-1-nitrobenzene

Traditional Name

oxyfluorfen

SMILES

CCOC1=C(C=CC(OC2=C(Cl)C=C(C=C2)C(F)(F)F)=C1)[N+]([O-])=O

InChI Identifier

InChI=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 Key

OQMBBFQZGJFLBU-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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylethers

Direct Parent

Diphenylethers

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 Framework

Aromatic homomonocyclic compounds

External Descriptors

aromatic ether (CHEBI:82029 )
Diphenyl ether herbicide (C18881 )

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Membrane

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Solid

Appearance

White powder.

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.00078 g/L	ALOGPS
logP	4.6	ALOGPS
logP	5.09	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	64.28 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	81.61 m³·mol⁻¹	ChemAxon
Polarizability	30.34 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-003r-1769000000-df977b3ebe5088cb8b0b	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-01ql-0940000000-b695f029454204c9d39f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-000i-0690000000-1e8071fd6881b97d3362	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0f79-0190000000-01510ce51e7f0a0a6d96	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0fri-0093000000-788cecb0eb84ed3961b8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-03di-0009000000-488df719a013b26bbc89	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0009000000-ab5b7890aae942f41d8f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0009000000-ebd8ec6f39e9a5bc8e98	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-005i-1906000000-837b5a3e9656688912ab	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0009000000-42248a28f4761c28acb3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0009000000-79e99a0e9a4180518bfd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0005-7915000000-6cc60a27948c0897f634	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0w29-5198000000-e217309804cf3e3d7968	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

No indication of carcinogenicity to humans (not listed by IARC).

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0256013

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

35974

ChEBI ID

Not Available

PubChem Compound ID

Not Available

Kegg Compound ID

C18881

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Oxyfluorfen (CHEM002857)

Structure for CHEM002857: Oxyfluorfen