| Record Information |
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| Version | 1.0 |
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| Creation Date | 2013-04-25 07:56:51 UTC |
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| Update Date | 2016-11-09 01:08:58 UTC |
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| Accession Number | CHEM002810 |
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| Identification |
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| Common Name | Fluroxypyr-meptyl |
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| Class | Small Molecule |
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| Description | Fluroxypyr-meptyl is an esterified form of the herbicide fluroxypyr (it is a pro-herbicide, similar to a pro-drug). After predominantly foliar uptake, the ester is hydrolyzed to the parent acid, which is the herbicidally active form. Fluroxypyr is a pyridine-based herbicide used to control established broadleaf weeds and woody brush. It is registered for use on corn, wheat, barley, oats, sorghum, forage, hay, onions, fallow cropland, industrial sites, and rights-of-way, as well as home lawns and recreational sites such as golf courses, parks, and sports fields |
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| Contaminant Sources | - HPV EPA Chemicals
- My Exposome Chemicals
- STOFF IDENT Compounds
- T3DB toxins
- ToxCast & Tox21 Chemicals
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| Contaminant Type | - Amine
- Ester
- Ether
- Herbicide
- Industrial/Workplace Toxin
- Organic Compound
- Organochloride
- Organofluoride
- Synthetic Compound
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| Fluroxypyr methylheptyl ester | MeSH | | 4-amino-3,5-dichloro-6-fluoro-2-Pyridyloxyacetic acid methylheptyl ester | MeSH |
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| Chemical Formula | C15H21Cl2FN2O3 |
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| Average Molecular Mass | 367.243 g/mol |
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| Monoisotopic Mass | 366.091 g/mol |
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| CAS Registry Number | 81406-37-3 |
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| IUPAC Name | octan-2-yl 2-[(4-amino-3,5-dichloro-6-fluoropyridin-2-yl)oxy]acetate |
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| Traditional Name | fluroxypyr-meptyl |
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| SMILES | CCCCCCC(C)OC(=O)COC1=NC(F)=C(Cl)C(N)=C1Cl |
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| InChI Identifier | InChI=1S/C15H21Cl2FN2O3/c1-3-4-5-6-7-9(2)23-10(21)8-22-15-12(17)13(19)11(16)14(18)20-15/h9H,3-8H2,1-2H3,(H2,19,20) |
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| InChI Key | OLZQTUCTGLHFTQ-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as polyhalopyridines. These are organic compounds containing a pyridine ring substituted at two or more positions by a halogen atom. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Pyridines and derivatives |
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| Sub Class | Halopyridines |
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| Direct Parent | Polyhalopyridines |
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| Alternative Parents | |
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| Substituents | - Polyhalopyridine
- Alkyl aryl ether
- Aminopyridine
- 2-halopyridine
- Aryl chloride
- Aryl fluoride
- Aryl halide
- Heteroaromatic compound
- Amino acid or derivatives
- Carboxylic acid ester
- Azacycle
- Carboxylic acid derivative
- Ether
- Monocarboxylic acid or derivatives
- Organic nitrogen compound
- Organohalogen compound
- Organochloride
- Organofluoride
- Organonitrogen compound
- Organooxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Primary amine
- Amine
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic compounds |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Exogenous |
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| Cellular Locations | |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Solid |
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| Appearance | White powder. |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-030r-0914000000-ac0a6a543e7b122ffd9a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-3921000000-a0b1b7760cccfbc107cc | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0229-4900000000-cc89c1dbe7b794a924b0 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-02vi-0956000000-f0d25977e2782835897c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0943000000-6ba181cef5432c0c5759 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03na-3920000000-9579283e036c28e699ca | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | No indication of carcinogenicity to humans (not listed by IARC). |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 54745 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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