N-Nitrosodiethylamine
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CAS Number 55-18-5
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Catalog Number io-2751
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Classification Azo
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Molecular Weight 102.1400
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SMILES CCN(CC)N=O
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n-Nitrosodiethylamine can cause cancer according to an independent committee of scientific and health experts.
| 1 | N-NITROSODIETHYLAMINE |
| 2 | Diethylnitrosamine |
| 3 | NDEA |
| 4 | N-Ethyl-N-nitrosoethanamine |
| 5 | Diethylnitrosoamine |
| Molecular Formula | C4H10N2O |
|---|---|
| Canonical SMILES | CCN(CC)N=O |
| Isomeric SMILES | CCN(CC)N=O |
| Molecular Weight | 102.1400 |
| InChIKey | WBNQDOYYEUMPFS-UHFFFAOYSA-N |
| InChI | InChI=1S/C4H10N2O/c1-3-6(4-2)5-7/h3-4H2,1-2H3 |
| XLogP | 0.5000 |
| ExactMass | 102.0793 |
| MonoisotopicMass | 102.0793 |
| TPSA | 32.7000 |
| Complexity | 51.0000 |
| Charge | 0.0000 |
| HBondDonorCount | 0 |
| HBondAcceptorCount | 3 |
| RotatableBondCount | 2 |
| HeavyAtomCount | 7 |
| IsotopeAtomCount | 0 |
| AtomStereoCount | 0 |
| DefinedAtomStereoCount | 0 |
| UndefinedAtomStereoCount | 0 |
| BondStereoCount | 0 |
| DefinedBondStereoCount | 0 |
| UndefinedBondStereoCount | 0 |
| CovalentUnitCount | 1 |
| PatentCount | 2615 |
| PatentFamilyCount | 1042 |
| LiteratureCount | 7300 |
