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Molecule
ID:128521
Structure
Similarity
Functional Group
Text
General Information
Structure
Molecular Formula
C₂H₆N₂O
Molecular Mass
74.08184
Exact Mass
74.04801282
Charge
0
InChI
InChI=1S/C2H6N2O/c1-4(2)3-5/h1-2H3
InChIKey
UMFJAHHVKNCGLG-UHFFFAOYSA-N
Canonic Smiles
O=NN(C)C
Isomeric Smiles
CN(C)N=O
Calculated Properties
JChem
LogD (pH = 7.4)
0.04
LogD (pH = 5.5)
0.04
Log P
0.04
Rotatable Bonds
1
H Donor
0
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
3.52
Polar Surface Area
32.67
Polarizability
7.11
Molar Refractivity
20.05
LOG S
0.05
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Names and Identifiers
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Registration numbers
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Properties
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Molecular Spectra
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Molecule Details
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Bioactivity
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General Information
Calculated Properties
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RDKit
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IUPAC name
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IUPAC Traditional name
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Molecular Spectra
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PubChem Literature
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From Data Sources
Bioactivity
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PubChem BioAssay
Data Source
Academic Data
Wikipedia
N-Nitrosodimethylamine
PubChem
6124
ChEBI
CHEBI:35807
Commercial Catalog
Sigma Aldrich
N7756
N25001
48552
TRC
N525625
Names and Identifiers
IUPAC name
dimethyl(nitroso)amine
Synonyms
二甲基亚硝胺
N-亚硝基二甲胺
N-Nitrosodimethylamine
N-Nitrosodimethylamine
Dimethylnitrosamine
N-Nitrosodi-N-methylamine
NSC 23226
NDMA
DMN
N,N-Dimethylnitrosamine
Dimethylnitrosamine
N-Nitrosodimethylamine
1,1-Dimethyl-2-oxohydrazine
N-nitrosodimethylamine
Dimethylnitrosoamine
IUPAC Traditional name
nitrosodimethylamine
Registration numbers
CHEMBL
117311
CHEMBL117311
CHEBI ID
35807
CHEBI:34874
CHEBI:21778
CHEBI:35807
CAS Number
62-75-9
KEGG ID
C14704
PubChem CID
6124
Chemspider ID
5894
MeSH Name
Dimethylnitrosamine
Wikipedia Title
N-Nitrosodimethylamine
EC Number
200-549-8
MDL Number
MFCD00002053
PubChem SID
24872088
162222828
24897837
14717781
HMDB Database
HMDB0031419
MetaCyc Database
CPD-18996
PubMed Citation Links
10688537
15647563
8951235
8318659
34546846
32836149
16640298
33849366
25556763
15672376
34247699
ACToR Database
62-75-9
FooDB Database
FDB003496
SABIO-RK Database
13904
MetaboLights Database
MTBLS675
MTBLS1357
ArrayExpress (Repository of Microarray data)
E-TOXM-16
ArrayExpress (Gene Expression Altlas)
E-GEOD-6907
BindingDB Database
73982
BKMS React Database
217368
BRENDA Ligand Database
217368
Patent number
US2007254921
BRENDA Database
1.3.1.21
CompTox Database
DTXSID7021029
PPDB Database
1,645
NMRShiftDB Database
10017015
20048921
SureChEMBL Database
SCHEMBL686
Molecule Details
Wikipedia
N-Nitrosodimethylamine
Sigma Aldrich
N7756
Biochem/physiol Actions
诱发大、小鼠出现胃癌、肝癌、肾癌和肺癌。
N25001
Biochem/physiol Actions
Induces gastric, liver, kidney and lung cancer in mice and rats.
48552
Application
N-Nitrosodimethylamine
Biochem/physiol Actions
Induces gastric, liver, kidney and lung cancer in mice and rats.
TRC
N525625
A highly toxic semi-volatile organic compound and a suspected human carcinogen. It induces liver tumors in rats after chronic exposure to low doses.
References
PubChem Literature
From Data Sources
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Peto, R. et al.: Cancer Res., 51, 6452 (1991)
•
Lee, E. et al.: J. Pharm. Pharmacol., 55, 1169 (1991)
Bioactivity
PubChem BioAssay
Registration numbers
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CHEMBL
•
CHEBI ID
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CAS Number
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KEGG ID
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PubChem CID
•
Chemspider ID
•
MeSH Name
•
Wikipedia Title
•
EC Number
•
MDL Number
•
PubChem SID
•
HMDB Database
•
MetaCyc Database
•
PubMed Citation Links
•
ACToR Database
•
FooDB Database
•
SABIO-RK Database
•
MetaboLights Database
•
ArrayExpress (Repository of Microarray data)
•
ArrayExpress (Gene Expression Altlas)
•
BindingDB Database
•
BKMS React Database
•
BRENDA Ligand Database
•
Patent number
•
BRENDA Database
•
CompTox Database
•
PPDB Database
•
NMRShiftDB Database
•
SureChEMBL Database