ContaminantDB: Lactofen

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (22)XML

Record Information

Version

1.0

Creation Date

2013-04-25 07:56:52 UTC

Update Date

2016-11-09 01:08:58 UTC

Accession Number

CHEM002830

Identification

Common Name

Lactofen

Class

Small Molecule

Description

Lactofen is a complex ester of acifluorfen and is a nitrophenyl ether selective herbicide. 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).

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

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
1'-(Carboethoxy)ethyl 5-(2-chloro-4-(trifluoromethyl)phenoxy)-2-nitrobenzoate	MeSH

Chemical Formula

C₁₉H₁₅ClF₃NO₇

Average Molecular Mass

461.773 g/mol

Monoisotopic Mass

461.049 g/mol

CAS Registry Number

77501-63-4

IUPAC Name

ethyl 2-{5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyloxy}propanoate

Traditional Name

lactofen

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 Key

CONWAEURSVPLRM-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
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 Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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	0.0003 g/L	ALOGPS
logP	4.37	ALOGPS
logP	5.45	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	107.65 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	102.52 m³·mol⁻¹	ChemAxon
Polarizability	39.49 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	splash10-000i-7109200000-e2e7a70c1be98beb6141	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-1100900000-4ffca2f7ace27d23dea0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-3200900000-1f7ac3138ce6d0fff83a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002b-9301000000-85ab21dffcd9691ee92b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-4100900000-27439bae2c413fefad6a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01ot-9100400000-6c2d38f32f5f50ad3933	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9100000000-9cad6db929f08d96c5e1	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

This is a man-made compound that is used as a pesticide.

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

Not Available

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

Lactofen

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

62276

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Lactofen (CHEM002830)

Structure for CHEM002830: Lactofen