N-Nitrosodiethanolamine

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CAS Number

1116-54-7

Synonyms

N, N-bis (2-hydroxyethyl) nitrous amide

MDL Number

MFCD00015522

Purity

98%

Smiles

O=NN1CC12(CC2)

Chemical Information

N-Nitrosodiethanolamine

n-Nitrosodiethanolamine can cause cancer according to an independent committee of scientific and health experts.

CAS Number	1116-54-7
PubChem CID	14223
IUPAC Name	N,N-bis(2-hydroxyethyl)nitrous amide
Molecular Formula	C4H10N2O3
Molecular Weight	134.13
XLogP	-1.5
Topological Polar Surface Area	73.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	9
Formal Charge	0
Complexity	72

SMILES

C(CO)N(CCO)N=O

InChI

InChI=1S/C4H10N2O3/c7-3-1-6(5-9)2-4-8/h7-8H,1-4H2

InChIKey

YFCDLVPYFMHRQZ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1116-54-7

CID: 14223

Formula: C4H10N2O3

MW: 134.13

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	134.13
XLogP3	-1.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	134.06914219
Monoisotopic Mass	134.06914219
Topological Polar Surface Area	73.1 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	72.2
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
OR1043155-01	N-?Nitrosodiethanolamin?e
OR9122-01	N, N, N', N', N'', N''-Hexamethylmethanetriamine
OR22662	N, N, N, N, N, N-hexaethylphosphinetricarboxamide
OR55651-01	N, N, N', N'', N''-Pentamethyldiethylenetriamine
OR1077740	N, N', N'', N''', N''''-Pentaacetylchitopentaose
OR1014057	N, N, N', N'-Tetraethylethylenediamine
OR1053301-01	N, N, N', N'-TEtraethylsulfamide
OR1014058-01	N, N, N', N'-Tetraethylmethanediamine
OR1014056-01	N, N, N, N-Tetramethyldiaminomethane
OR1044105-01	N, N', N'', N'''-Tetraacetylglycoluril

Catalog	Name
AR-N08021-01	N-Nitrosodiethanolamine
HY-132787S-01	N-Nitrosodiethanolamine-d8
CS-O-39634	N-Nitrosodiethanolamine-d8 (1mg/1ml Methanol)
OH153454-01	N, N', N'', N''', N'''', N''''', N''''''-Heptaacetylchitoheptaose
297193-01	N, N', N'', N''', N'''', N'''''-Hexaacetylchitohexaose
TRC-H290750-10MG	N,N’,N’’,N’’’,N’’’’,N’’’’’-Hexaacetylchitohexaose
FH171463-01	N, N, N', N', N'', N''-Hexamethoxymethylmelamine
AR-O01213-01	N, N’, N’’, N’’’, N’’’’, N’’’’’-Hexaacetylchitohexaose
sc-255378	N, N, N', N'', N''-Pentamethyldiethylenetriamine
TRC-P225000-100MG	N,N’,N’’,N’’’,N’’’’-Pentaacetylchitopentaose