2-(Ethylnitrosoamino)ethanol
Basic information
- CAS
13147-25-6- Standard SMILES
CCN(CCO)N=O- InChIKey
HNQBPUIXFDQDRJ-UHFFFAOYSA-N- Molecular formula
- C4H10N2O2
- Average molar mass
- 118.13 g/mol
- Monoisotopic mass
- 118.07422757
Overview
N-ethyl-N-(2-hydroxyethyl)nitrosamine is a nitrosamine that is N-nitrosodiethylamine in which one of the ethyl froups has been replaced by a 2-hydroxyethyl group. It is used to induce renal and liver tumours in rodents. It has a role as a carcinogenic agent. It is a primary alcohol and a nitrosamine. It is functionally related to a N-nitrosodiethylamine.
Names & identifiers
- Preferred name
- 2-(Ethylnitrosoamino)ethanol
- IUPAC
- N-ethyl-N-(2-hydroxyethyl)nitrous amide
- English name
- N-Ethyl-N-(2-hydroxyethyl)nitrosamine
- Molecular formula
- C4H10N2O2
- Molecular weight
- 118.13
Names & synonyms
N-Ethyl-N-(2-hydroxyethyl)nitrosamine13147-25-6EthylethanolnitrosamineEENAEHEN2-(Ethylnitrosamino)ethanolN-Ethyl-N-hydroxyethylnitrosamineN-Nitrosoethyl-2-hydroxyethylamineEthyl-2-hydroxyethylnitrosamineN-NitrosoethylethanolamineEthyl(hydroxyethyl)nitrosamineN-Nitrosoaethylaethanolamin
Show more names
C0238452-(ethylnitrosamino)-ethanoEthanol,2-(ethylnitrosoamino)
Aethyl-aethanol-nitrosoamin2-(Ethylnitrosoamino)ethanolN-Nitroso-N-ethyl-N-(2-hydroxyethyl)amineCB5Z268XDHDTXSID40157062CHEBI:141568RefChem:829951DTXCID5079553
Database identifiers
- CAS
13147-25-6- PubChem CID
- 25742
- DTXSID
DTXSID40157062- ChEMBL
CHEMBL165916- ChEBI
CHEBI:141568- UNII
- CB5Z268XDH
- EC Number
- 680-028-3
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 52.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 67.1
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Nitrosamines
SpringerMaterials PropertiesBoiling point
Vapor Pressure0.000906 [mmHg]
Physical DescriptionClear yellow liquid; [TCI America MSDS]
Physicochemical properties
- Boiling point
- 103 °C · 103 °C / 3mmHg
- Density
- 1.2188 · 1.2188 (rough estimate)
- refractive index
- 1.471 to · 1.4710 to 1.4750
- storage temp.
- Refrigerator
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- clear liquid
- color
- Light yellow to Amber to Dark green
- InChI
- InChI=1S/C4H10N2O2/c1-2-6(5-8)3-4-7/h7H,2-4H2,1H3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H341 (66.7%): Suspected of causing genetic defects [Warning Germ cell mutagenicity]
P203, P280, P318, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazards SummaryMay react violently from heat, shock, or friction; Harmful by ingestion and inhalation; Carcinogenic effects observed in experimental animals; [TCI America MSDS] See NITROSAMINES.
Hazard Classes and CategoriesMuta. 2 (66.7%)
Toxicology
Adverse EffectsOccupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.
Safety data
- rtecs
- KL0350000
- hs_code
- 2928.00.5000
- Toxicity
- LD50 oral in rat: > 7500mg/kg
- Signal word
- Danger
- Symbol(GHS)
- GHS08
- Hazard statements
- H350-H341
- Precautionary statements
- P201-P202-P281-P308+P313-P405-P501
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationSubstances that increase the risk of NEOPLASMS in humans or animals. Both genotoxic chemicals, which affect DNA directly, and nongenotoxic chemicals, which induce neoplasms by other mechanism, are included.
Applications
UsesN-Ethyl-N-(2-hydroxyethyl)nitrosamine is a member of the nitrosamine class of carcinogens and induces renal cancer. It has been shown to induce tumors in the kidneys of rats and in the lungs of mice.
Additional notes
DefinitionChEBI: N-ethyl-N-(2-hydroxyethyl)nitrosamine is a nitrosamine that is N-nitrosodiethylamine in which one of the ethyl froups has been replaced by a 2-hydroxyethyl group. It is used to induce renal and liver tumours in rodents. It has a role as a carcinogenic agent. It is a nitrosamine and a primary alcohol. It is functionally related to a N-nitrosodiethylamine.
Related reactions
0 records
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Compound notes
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