N-(Aminocarbonyl)-N-nitrosoglycine
Basic information
- CAS
60391-92-6- Standard SMILES
NC(=O)N(CC(=O)O)N=O- InChIKey
JWFMCQPAQYKFDP-UHFFFAOYSA-N- Molecular formula
- C3H5N3O4
- Average molar mass
- 147.09 g/mol
- Monoisotopic mass
- 147.02800565
Overview
N-Carboxymethyl-N-Nitrosourea can cause cancer according to an independent committee of scientific and health experts.
Names & identifiers
- Preferred name
- N-(Aminocarbonyl)-N-nitrosoglycine
- IUPAC
- 2-[carbamoyl(nitroso)amino]acetic acid
- English name
- Carboxymethylnitrosourea
- Molecular formula
- C3H5N3O4
- Molecular weight
- 147.09
Names & synonyms
CarboxymethylnitrosoureaNitrosohydantoic acidN-Carboxymethyl-N-nitrosourea60391-92-6EZE2D5R3X2N-(Aminocarbonyl)-N-nitroso-glycineDTXSID3020251RefChem:829480DTXCID50251N-(Aminocarbonyl)-N-nitrosoglycineNitroso hydantoic acidCCRIS 1856
Show more names
NITROSOHYDANTOICACIDN-Carboxymethyl-N-nitroureaCARBOXYMETHYL-N-NITROSOUREA
N-(Aminocarbonyl)-N-nitroglycineUrea, 1-(carboxymethyl)-1-nitroso-Glycine, N-(aminocarbonyl)-N-nitro-UNII-EZE2D5R3X2GLYCINE, N-CARBAMOYL-N-NITROSO-Glycine, N-(aminocarbonyl)-N-nitroso-[(aminocarbonyl)(nitroso)amino]acetic acid2-(1-Nitrosoureido)acetic acid
Database identifiers
- CAS
60391-92-6- PubChem CID
- 43256
- DTXSID
DTXSID3020251- UNII
- EZE2D5R3X2
- Nikkaji
- J1.096K
Properties
Computed structural properties
- XLogP
- -1
- Topological polar surface area
- 113 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 167
Physicochemical properties
- Boiling point
- 267.15 °C · 267.15°C (rough estimate)
- Density
- 1.7805 · 1.7805 (rough estimate)
- refractive index
- 1.45 · 1.4500 (estimate)
- pka
- 3.59 · 3.59±0.10(Predicted)
- FDA UNII
- 2 D5R3X2 · EZE2D5R3X2
- Proposition 65 List
- N-Carboxymethyl-N-Nitrosourea
- Toxicity
- 5 mmol/L · mmo-esc 5 mmol/L GANNA2 70,705,79
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationHazard Traits - Carcinogenicity
Safety data
- Toxicity
- mmo-esc 5 mmol/L GANNA2 70,705,79
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Compound notes
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