Record Information |
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Version | 2.0 |
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Creation Date | 2009-06-18 21:54:33 UTC |
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Update Date | 2014-12-24 20:23:06 UTC |
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Accession Number | T3D1084 |
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Identification |
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Common Name | 1-[(6-Chloropyridin-3-yl)methyl]-2-(nitromethylidene)-1,3-diazinane |
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Class | Small Molecule |
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Description | Aromatic heterocycle containing a nitromethylene substituent. Fast acting neurotoxicant, effective both by contact or oral ingestion; they are relatively safe to vertebrates and degrade rapidly in the environment. (1) |
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Compound Type | - Amine
- Nitromethylene
- Organic Compound
- Organochloride
- Pesticide
- Synthetic Compound
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Chemical Structure | |
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Synonyms | Synonym | (2Z)-1-[(6-Chloropyridin-3-yl)methyl]-2-(nitromethylidene)-1,3-diazinane |
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Chemical Formula | C11H13ClN4O2 |
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Average Molecular Mass | 268.700 g/mol |
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Monoisotopic Mass | 268.073 g/mol |
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CAS Registry Number | 72126-78-4 |
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IUPAC Name | 1-[(6-chloropyridin-3-yl)methyl]-2-(nitromethylidene)-1,3-diazinane |
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Traditional Name | 1-[(6-chloropyridin-3-yl)methyl]-2-(nitromethylidene)-1,3-diazinane |
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SMILES | [O-][N+](=O)C=C1NCCCN1CC1=CC=C(Cl)N=C1 |
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InChI Identifier | InChI=1S/C11H13ClN4O2/c12-10-3-2-9(6-14-10)7-15-5-1-4-13-11(15)8-16(17)18/h2-3,6,8,13H,1,4-5,7H2/b11-8+ |
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InChI Key | InChIKey=GEOWRBWWMXCKFQ-DHZHZOJOSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as 2-halopyridines. These are organic compounds containing a pyridine ring substituted at the 2-position 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 | 2-halopyridines |
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Alternative Parents | |
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Substituents | - 2-halopyridine
- Aryl chloride
- Aryl halide
- 1,3-diazinane
- Heteroaromatic compound
- C-nitro compound
- Organic nitro compound
- Secondary aliphatic amine
- Organic oxoazanium
- Secondary amine
- Allyl-type 1,3-dipolar organic compound
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Azacycle
- Organonitrogen compound
- Organochloride
- Organic oxide
- Organohalogen compound
- Organic nitrogen compound
- Organic zwitterion
- Organic oxygen compound
- Hydrocarbon derivative
- Organopnictogen compound
- 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 | LogP | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | Deposition Date | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0190000000-c4e75fb32b96b95d9309 | 2019-02-23 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0fi0-0590000000-3e56e75227de2eff5945 | 2019-02-23 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-7900000000-d200c92e7af1635e9955 | 2019-02-23 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014j-0090000000-db8a152ec57a0f3615cf | 2019-02-23 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0159-1190000000-587e7f9716ad1e7d2f2e | 2019-02-23 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03y0-9300000000-6caeb7f4d1a4d8640f89 | 2019-02-23 | View Spectrum |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Acts as a neurotransmitter mimic , having both excitatory and depressant effects, eventually blocking postsynaptic nicotinic receptors. (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 | Nitromethylenes are used as pesticides. (1) |
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Minimum Risk Level | Not Available |
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Health Effects | Nitromethylenes are neurotoxic. (1) |
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Symptoms | Not Available |
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Treatment | Not Available |
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Normal Concentrations |
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| Not Available |
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Abnormal 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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PubChem Compound ID | 16740272 |
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ChEMBL ID | Not Available |
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ChemSpider ID | Not Available |
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KEGG ID | Not Available |
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UniProt ID | Not Available |
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OMIM ID | |
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ChEBI ID | Not Available |
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BioCyc ID | Not Available |
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CTD ID | Not Available |
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Stitch ID | 1-[(6-Chloropyridin-3-yl)methyl]-2-(nitromethylidene)-1,3-diazinane |
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PDB ID | Not Available |
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ACToR ID | Not Available |
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Wikipedia Link | 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 | - Casarett LJ, Klaassen CD, and Watkins JB (2003). Casarett and Doull's essentials of toxicology. New York: McGraw-Hill/Medical Pub. Div.
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Gene Regulation |
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Up-Regulated Genes | Not Available |
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Down-Regulated Genes | Not Available |
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