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 | T3D1061 |
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Identification |
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Common Name | 2-[(2E)-2-(Nitromethylene)hydrazino]naphthalene |
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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 | - Aromatic Hydrocarbon
- Nitromethylene
- Organic Compound
- Pesticide
- Synthetic Compound
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Chemical Structure | |
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Synonyms | Synonym | 2-[(2e)-2-(nitromethylene)hydrazino]naphthalene | 2-[(2e)-2-(Nitromethylene)hydrazino]naphthalene |
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Chemical Formula | C11H9N3O2 |
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Average Molecular Mass | 215.208 g/mol |
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Monoisotopic Mass | 215.069 g/mol |
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CAS Registry Number | 302544-16-7 |
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IUPAC Name | (E)-N'-[(naphthalen-2-yl)amino]-N,N-dioxomethanimidamide |
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Traditional Name | (E)-N'-(naphthalen-2-ylamino)-N,N-dioxomethanimidamide |
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SMILES | [O-][N+](=O)\C=N\NC1=CC=C2C=CC=CC2=C1 |
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InChI Identifier | InChI=1S/C11H9N3O2/c15-14(16)8-12-13-11-6-5-9-3-1-2-4-10(9)7-11/h1-8,13H/b12-8+ |
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InChI Key | InChIKey=YYXCMCDLDSISNV-XYOKQWHBSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Naphthalenes |
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Sub Class | Not Available |
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Direct Parent | Naphthalenes |
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Alternative Parents | |
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Substituents | - Naphthalene
- Phenylhydrazine
- C-nitro compound
- Organic nitro compound
- Amidine
- Hydrazone
- Formamidine
- Organic oxoazanium
- Allyl-type 1,3-dipolar organic compound
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Organic oxygen compound
- Organic zwitterion
- Organic nitrogen compound
- Organonitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organic oxide
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic 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-0090000000-8e286582ed9470932c92 | 2016-08-01 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03dl-0890000000-107c4da787c8db568440 | 2016-08-01 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01dr-2910000000-70988e6222e2fcc4a3cd | 2016-08-01 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0090000000-1aec98c75cb25d650b8f | 2016-08-03 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-3190000000-b8fb3e1d3f2fe95dcee5 | 2016-08-03 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0w93-9420000000-52ab2b2a35e410dc9852 | 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 | 9603130 |
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ChEMBL ID | Not Available |
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ChemSpider ID | 7877251 |
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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 | 2-[(2E)-2-(Nitromethylene)hydrazino]naphthalene |
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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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