Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-19 02:43:15 UTC |
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Update Date | 2016-11-09 01:13:46 UTC |
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Accession Number | CHEM008303 |
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Identification |
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Common Name | Empenthrin I |
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Class | Small Molecule |
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Description | Empenthrin (also called vaporthrin) is a synthetic pyrethroid used in insecticides. It is active against broad spectrum of flying insects including moths and other pests damaging textile. It has low acute mammalian toxicity (its oral LD50 is above 5000 mg/kg in male rats, above 3500 mg/kg in female rats and greater than 3500 mg/kg in mice). It is however very toxic to fish and other aquatic organisms (96-hour LC50 in Oncorhynchus mykiss is 1.7 μg/L, 48-hour EC50 in Daphnia magna is 20 μg/L). |
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Contaminant Sources | - My Exposome Chemicals
- STOFF IDENT Compounds
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Value | Source |
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D-Empenthrin | MeSH | Vaporthrin | MeSH | 1-Ethynyl-2-methyl-2-pentenyl chrysanthemate | MeSH | Empenthrin | MeSH | (4E)-4-Methylhept-4-en-1-yn-3-yl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylic acid | Generator |
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Chemical Formula | C18H26O2 |
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Average Molecular Mass | 274.404 g/mol |
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Monoisotopic Mass | 274.193 g/mol |
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CAS Registry Number | 54406-48-3 |
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IUPAC Name | (4E)-4-methylhept-4-en-1-yn-3-yl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate |
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Traditional Name | empenthrin |
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SMILES | [H]\C(CC)=C(\C)C(OC(=O)C1C(C=C(C)C)C1(C)C)C#C |
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InChI Identifier | InChI=1S/C18H26O2/c1-8-10-13(5)15(9-2)20-17(19)16-14(11-12(3)4)18(16,6)7/h2,10-11,14-16H,8H2,1,3-7H3/b13-10+ |
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InChI Key | YUGWDVYLFSETPE-JLHYYAGUSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Monoterpenoids |
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Direct Parent | Monocyclic monoterpenoids |
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Alternative Parents | |
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Substituents | - Monocyclic monoterpenoid
- Cyclopropanecarboxylic acid or derivatives
- Carboxylic acid ester
- Acetylide
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic compounds |
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External Descriptors | |
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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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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 | Not Available |
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Appearance | Not Available |
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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 | splash10-004i-1790000000-673a4ac514579efc2f79 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0pbc-4930000000-7db697adc5bca5c8aaef | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-066r-9600000000-5e88d6b2b45f17fb3830 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0390000000-b4f3234dcbd70b9f8153 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-1970000000-5fe720306c9a04abd9cd | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0600-4900000000-e3bf68653205c2f818c6 | 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) | Not Available |
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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 | Empenthrin |
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Chemspider ID | Not Available |
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ChEBI ID | Not Available |
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PubChem Compound ID | 6434488 |
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Kegg Compound ID | C18524 |
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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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