Basic information
- CAS
13256-19-4- Standard SMILES
CC(=O)OCCN(CCOC(C)=O)N=O- InChIKey
KBGJEXGMSFHMPC-UHFFFAOYSA-N- Molecular formula
- C8H14N2O5
- Average molar mass
- 218.21 g/mol
- Monoisotopic mass
- 218.09027155
Names & identifiers
- Preferred name
- N-nitrosodiethanolamine diacetate
- IUPAC
- 2-[2-acetyloxyethyl(nitroso)amino]ethyl acetate
- English name
- N-Nitrosobis(acetoxyethyl)amine
- Molecular formula
- C8H14N2O5
- Molecular weight
- 218.21
Names & synonyms
N-Nitrosodiethanolamine diacetate13256-19-4DTXSID601576202,2'-(Nitrosoimino)bisethanol diacetate (ester)RefChem:163993DTXCID0080111N-Nitrosobis(acetoxyethyl)amineN-Nitroso-2,2'-iminodiethanol diacetateBis-(acetoxyaethyl)nitrosamin [German]BRN 2373587Bis-(acetoxyaethyl)nitrosaminAcetic acid, ester with N-nitroso-2,2'-iminodiethanol
Show more names
(Nitrosoimino)diethylene=diacetateEthanol, 2,2'-(nitrosoimino)bis-, diacetate (ester) (9CI)
KP7XLM3DSS(nitrosoazanediyl)bis(ethane-2,1-diyl) diacetateEthanol, 2,2'-(nitrosimino)di-, diacetate (ester)CHEMBL166068Ethanol, 2,2'-(nitrosoimino)bis-, diacetate (ester)ETHANOL, N-NITROSO-2,2'-IMINODI-, DIACETATEN-nitrosobis(2-acetoxyethyl)amineNITROSODIETHANOLAMINE DIACETATE, N-
Database identifiers
- CAS
13256-19-4- PubChem CID
- 25809
- DTXSID
DTXSID60157620- ChEMBL
CHEMBL166068- UNII
- KP7XLM3DSS
- Nikkaji
- J34.772H
Properties
Computed structural properties
- XLogP
- 0
- Topological polar surface area
- 85.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 8
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 211
Physicochemical properties
- Boiling point
- 358.89 °C · 358.89°C (rough estimate)
- Density
- 1.3451 · 1.3451 (rough estimate)
- refractive index
- 1.42 · 1.4200 (estimate)
- pka
- -6.57 · -6.57±0.70(Predicted)
- Toxicity
- 50 orl-rat: · LD50 orl-rat: 5000 mg/kg ZEKBAI 69,103,67
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- LD50 orl-rat: 5000 mg/kg ZEKBAI 69,103,67
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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