| Record Information |
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| Version | 1.0 |
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| Creation Date | 2013-04-25 07:56:55 UTC |
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| Update Date | 2016-11-09 01:08:59 UTC |
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| Accession Number | CHEM002896 |
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| Identification |
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| Common Name | Tralkoxydim |
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| Class | Small Molecule |
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| Description | Tralkoxydim is a cyclohexanedione herbicide that is applied to actively growing weeds in wheat and barley to control wild oats, green foxtail, yellow foxtail, annual ryegrass (Italian) and persian darnel. |
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| Contaminant Sources | - STOFF IDENT Compounds
- T3DB toxins
- ToxCast & Tox21 Chemicals
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| Contaminant Type | - Ester
- Ether
- Herbicide
- Organic Compound
- Pesticide
- Synthetic Compound
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| Chemical Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C20H27NO3 |
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| Average Molecular Mass | 329.433 g/mol |
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| Monoisotopic Mass | 329.199 g/mol |
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| CAS Registry Number | 87820-88-0 |
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| IUPAC Name | 2-[(1E)-1-(ethoxyimino)propyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one |
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| Traditional Name | tralkoxydim |
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| SMILES | CCO\N=C(/CC)C1=C(O)CC(CC1=O)C1=C(C)C=C(C)C=C1C |
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| InChI Identifier | InChI=1S/C20H27NO3/c1-6-16(21-24-7-2)20-17(22)10-15(11-18(20)23)19-13(4)8-12(3)9-14(19)5/h8-9,15,22H,6-7,10-11H2,1-5H3/b21-16+ |
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| InChI Key | DQFPEYARZIQXRM-LTGZKZEYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. |
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| Kingdom | Organic compounds |
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| Super Class | Organic oxygen compounds |
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| Class | Organooxygen compounds |
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| Sub Class | Carbonyl compounds |
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| Direct Parent | Cyclohexenones |
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| Alternative Parents | |
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| Substituents | - Cyclohexenone
- Benzenoid
- Monocyclic benzene moiety
- Vinylogous acid
- Oxime ether
- Enol
- Organic nitrogen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organonitrogen compound
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic 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 | 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 | splash10-001i-0149000000-a42e0351a7c63642063b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0gc4-5594000000-0447c07e9184e2de9fc5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0hmk-8900000000-79943559a6af83ea52f9 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0029000000-527d9b7b54a99326c1d5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-003r-2091000000-2542af5511f0c750ffda | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052g-9230000000-2a72429be7cb41d48c98 | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Tralkoxydim is structurally a cyclohexanedione, but because it does not appear to produce a toxic metabolite produced by other substances, the EPA has not assumed that tralkoxydim has a common mechanism of toxicity with other substances (1). |
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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 | This is a man-made compound that is used as a pesticide. |
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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 | 135492483 |
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| Kegg Compound ID | C18769 |
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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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