Record Information |
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Version | 2.0 |
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Creation Date | 2009-06-18 21:54:32 UTC |
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Update Date | 2014-12-24 20:23:06 UTC |
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Accession Number | T3D1058 |
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Identification |
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Common Name | (2Z)-1-Ethyl-2-(nitromethylidene)pyrrolidine |
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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
- Pesticide
- Synthetic Compound
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Chemical Structure | |
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Synonyms | Synonym | 1-Ethyl-2-(nitromethylene)pyrrolidine |
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Chemical Formula | C7H12N2O2 |
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Average Molecular Mass | 156.182 g/mol |
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Monoisotopic Mass | 156.090 g/mol |
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CAS Registry Number | 26171-04-0 |
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IUPAC Name | (2Z)-1-ethyl-2-(nitromethylidene)pyrrolidine |
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Traditional Name | (2Z)-1-ethyl-2-(nitromethylidene)pyrrolidine |
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SMILES | CCN1CCC\C1=C\[N+]([O-])=O |
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InChI Identifier | InChI=1S/C7H12N2O2/c1-2-8-5-3-4-7(8)6-9(10)11/h6H,2-5H2,1H3/b7-6- |
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InChI Key | InChIKey=MSXAUUYIGJZVTR-SREVYHEPSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as n-alkylpyrrolidines. N-alkylpyrrolidines are compounds containing a pyrrolidine moiety that is substituted at the N1-position with an alkyl group. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pyrrolidines |
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Sub Class | N-alkylpyrrolidines |
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Direct Parent | N-alkylpyrrolidines |
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Alternative Parents | |
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Substituents | - N-alkylpyrrolidine
- C-nitro compound
- Tertiary amine
- Tertiary aliphatic amine
- Organic nitro compound
- Enamine
- Organic oxoazanium
- Allyl-type 1,3-dipolar organic compound
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Azacycle
- Organopnictogen compound
- Organic oxygen compound
- Organic oxide
- Organic nitrogen compound
- Amine
- Hydrocarbon derivative
- Organonitrogen compound
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic 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 | splash10-0a4i-0900000000-06139e8d8692c426ed75 | 2016-08-03 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-0900000000-76063a08e52b84c27fa4 | 2016-08-03 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9100000000-9d12aac1783172e9a952 | 2016-08-03 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-006x-0900000000-4cff5d1a0e928ace8259 | 2016-08-03 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-0900000000-616dea5d420ffc76cbff | 2016-08-03 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-020s-8900000000-95aab80ef363c81a48ca | 2016-08-03 | 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 | 1712702 |
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ChEMBL ID | Not Available |
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ChemSpider ID | 1362015 |
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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 | (2Z)-1-Ethyl-2-(nitromethylidene)pyrrolidine |
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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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