| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 01:30:42 UTC |
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| Update Date | 2016-10-28 10:01:25 UTC |
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| Accession Number | CHEM003959 |
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| Identification |
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| Common Name | N-Nitrosodiethylamine |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | - Clean Air Act Chemicals
- Disinfection Byproducts
- HPV EPA Chemicals
- IARC Carcinogens Group 2A
- STOFF IDENT Compounds
- Tobacco Smoke Compounds
- ToxCast & Tox21 Chemicals
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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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| 1,1-Diethyl-2-oxohydrazine | ChEBI | | DANA | ChEBI | | DEN | ChEBI | | Diethylnitrosamine | ChEBI | | Diethylnitrosoamine | ChEBI | | N,N-Diethylnitrosamine | ChEBI | | N,N-Diethylnitrosoamine | ChEBI | | NDEA | ChEBI | | N Nitrosodiethylamine | MeSH | | Nitrosodiethylamine | MeSH | | N-Nitrosodiethylamine | MeSH |
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| Chemical Formula | C4H10N2O |
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| Average Molecular Mass | 102.137 g/mol |
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| Monoisotopic Mass | 102.079 g/mol |
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| CAS Registry Number | 55-18-5 |
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| IUPAC Name | diethyl(nitroso)amine |
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| Traditional Name | DANA |
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| SMILES | CCN(CC)N=O |
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| InChI Identifier | InChI=1S/C4H10N2O/c1-3-6(4-2)5-7/h3-4H2,1-2H3 |
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| InChI Key | WBNQDOYYEUMPFS-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | This compound belongs to the class of organic compounds known as organic n-nitroso compounds. These are organic compounds containing a n-nitroso group -NN=O. |
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| Kingdom | Organic compounds |
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| Super Class | Organic nitrogen compounds |
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| Class | Organonitrogen compounds |
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| Sub Class | Organic nitroso compounds |
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| Direct Parent | Organic N-nitroso compounds |
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| Alternative Parents | |
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| Substituents | - Organic n-nitroso compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic 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 | |
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| LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QFT , positive | splash10-0ufr-5900000000-0475fabe089432c2a18b | View in MoNA |
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| LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QFT , positive | splash10-0ufr-5900000000-b83fcf0874d7dab0cfe0 | View in MoNA |
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| LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QFT , positive | splash10-0ufr-5900000000-94ccf2c76c771e647ad0 | View in MoNA |
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| LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QFT , positive | splash10-0fb9-9800000000-518855c86a756d8fd705 | View in MoNA |
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| LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QFT , positive | splash10-004i-9400000000-c456b0d1442976025a04 | View in MoNA |
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| LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QFT , positive | splash10-004i-9200000000-7ac66a868918bcc8a3d6 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | Not Available |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | Not Available |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | Not Available |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | Not Available |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | Not Available |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | Not Available |
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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 | Not Available |
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| Chemspider ID | 5708 |
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| ChEBI ID | 34873 |
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| PubChem Compound ID | 5921 |
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| Kegg Compound ID | C14422 |
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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 | |
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