Basic information
- CAS
25081-31-6- Standard SMILES
O=NN(CC(=O)O)CC(=O)O- InChIKey
XLYVHYXTFHZCNY-UHFFFAOYSA-N- Molecular formula
- C4H6N2O5
- Average molar mass
- 162.1 g/mol
- Monoisotopic mass
- 162.0276713
Names & identifiers
- Preferred name
- Nitrosoiminodiacetic acid
- IUPAC
- 2-[carboxymethyl(nitroso)amino]acetic acid
- English name
- N-nitrosoiminodiacetic acid
- Molecular formula
- C4H6N2O5
- Molecular weight
- 162.1
Names & synonyms
Nitrosoiminodiacetic acid25081-31-6N-Nitrosoiminodiacetic acidGlycine, N-(carboxymethyl)-N-nitroso-RRD7T0PY6ODTXSID5021043RefChem:164010DTXCID5010432,2'-(NITROSOAZANEDIYL)DIACETIC ACID2-[carboxymethyl(nitroso)amino]acetic acidACETIC ACID, NITROSIMINODI-N-(Carboxymethyl)-N-nitrosoglycine
Show more names
2，2'-(Nitrosoazanediyl)diacetic acid2，2'-(Nitrosoazanediyl)diacetic acidRMA-724Genotoxic Impurity AN-Nitroso Glycine EP Impurity A2,2'-(Nitrosoimino)bisacetic acid
N-Nitrosoimidodiacetic acidGenotoxic Impurity 52-[(carboxymethyl)(nitroso)amino]acetic acidCCRIS 2612BRN 17084922,2'-(nitrosoimino)diacetic acidGlycine Impurity 40TriaceticAcidImpurity5
Database identifiers
- CAS
25081-31-6- PubChem CID
- 32784
- DTXSID
DTXSID5021043- UNII
- RRD7T0PY6O
- EC Number
- 879-766-0
- Nikkaji
- J125.705F
Properties
Computed structural properties
- XLogP
- -0.6
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 163
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Nitrosamines
Physicochemical properties
- Boiling point
- 538.8 · 538.8±35.0 °C(Predicted)
- Density
- 1 · 1+-.0.1 g/cm3(Predicted)
- storage temp.
- -10 to · -10 to -25°C
- pka
- 1 · pK1:2.28;pK2:3.38 (25°C)
- Major Application
- pharmaceutical small molecule
- InChI
- InChI=1S/C4H6N2O5/c7-3(8)1-6(5-11)2-4(9)10/h1-2H2,(H,7,8)(H,9,10)
- InChIKey
- XLYVHYXTFHZCNY-UHFFFAOYSA-N
- SMILES
- C(O)(=O)CN(CC(O)=O)N=O
- FDA UNII
- 7 T0PY6O · RRD7T0PY6O
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, 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 SummarySee NITROSAMINES.
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
Usespharmaceutical small molecule
Suppliers37 total
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
济南百隆化学有限公司[email protected] · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
广州佳途科技股份有限公司81960175-877 18933936954 · [email protected]
湖北瑞玛标物科技有限公司15787879035 15787875101 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
南京望知星医药科技有限公司18569809817 · [email protected]
Sinco Pharmachem (ShenZhen) R&D Co., Ltd.+86-18603013401 · [email protected]
上海柯维化学技术有限公司021-64609169 18901607656 · [email protected]
上海澜克医药科技有限公司021-52216295 lankepharma · [email protected]
山东沃德森生物科技有限公司0531-88723173 18596073690 · [email protected]
大赛璐药物手性技术（上海）有限公司021-50460086-9 15921403865 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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