Bovine Metabolome Database: Showing metabocard for N-Nitrosodimethylamine (BMDB0063671)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-02-10 19:45:34 UTC

Update Date

2020-06-04 20:50:44 UTC

BMDB ID

BMDB0063671

Secondary Accession Numbers

BMDB63671

Metabolite Identification

Common Name

N-Nitrosodimethylamine

Description

N-Nitrosodimethylamine, also known as dimethylnitrosamine or DMN, belongs to the class of organic compounds known as organic n-nitroso compounds. These are organic compounds containing a n-nitroso group -NN=O. N-Nitrosodimethylamine is formally rated as a probable carcinogen (by IARC 2A) and is also a potentially toxic compound. Based on a literature review a small amount of articles have been published on N-Nitrosodimethylamine.

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
1,1-Dimethyl-2-oxohydrazine	ChEBI
Dimethylnitrosamine	ChEBI
Dimethylnitrosoamine	ChEBI
DMN	ChEBI
N,N-Dimethylnitrosamine	ChEBI
N Nitrosodimethylamine	MeSH
Nitrosodimethylamine, ndma	MeSH
Nitrosodimethylamine	MeSH
NDMA nitrosodimethylamine	MeSH
(CH3)2NNO	HMDB
Dimethyl-nitrosamine	HMDB
Dimethylnitrosamin	HMDB
DMNA	HMDB
N, N-Dimethylnitrosamine	HMDB
N-Dimethyl-nitrosamine	HMDB
N-Dimethylnitrosoamine	HMDB
N-Methyl-N-nitroso-methamine	HMDB
N-Methyl-N-nitroso-methanamine	HMDB
N-Methyl-N-nitrosomethanamine	HMDB
N-Methyl-N-nitrosomethanamine, 9ci	HMDB
N-Nitroaodimethylamine	HMDB
N-nitroso-Dimethylamine	HMDB
N-nitroso-N,N-Dimethylamine	HMDB
NDMA	HMDB
Nitrous dimethylamide	HMDB

Chemical Formula

C₂H₆N₂O

Average Molecular Weight

74.0818

Monoisotopic Molecular Weight

74.048012824

IUPAC Name

dimethyl(nitroso)amine

Traditional Name

nitrosodimethylamine

CAS Registry Number

Not Available

SMILES

CN(C)N=O

InChI Identifier

InChI=1S/C2H6N2O/c1-4(2)3-5/h1-2H3

InChI Key

UMFJAHHVKNCGLG-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as organic n-nitroso compounds. These are organic compounds containing a n-nitroso group -NN=O.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Organic nitroso compounds

Direct Parent

Organic N-nitroso compounds

Alternative Parents

Substituents

Organic n-nitroso compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

nitrosamine (CHEBI:35807 )

Ontology

Status

Detected and Quantified

Origin

Endogenous

Exogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Cytoplasm

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.53	ALOGPS
logP	0.039	ChemAxon
logS	0.15	ALOGPS
pKa (Strongest Basic)	3.52	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	32.67 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	20.05 m³·mol⁻¹	ChemAxon
Polarizability	7.12 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9000000000-6d29f9f7a8384c52f7b5	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-004i-9000000000-2df59bc19d1d15592467	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-004i-9000000000-744c0a10617e87137cd5	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-004i-9000000000-f3f3d5174fd1edee28a6	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-004i-9000000000-f3f3d5174fd1edee28a6	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-004i-9000000000-2df59bc19d1d15592467	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-004i-9000000000-4d289a54c5a2591daa33	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-004i-9000000000-5a8fb7bb4f334a3f8445	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-004i-9000000000-d0dbc7bf8508475d923d	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-004i-9000000000-744c0a10617e87137cd5	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-9000000000-05b7b59e6e0b8b9fc245	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-9000000000-3910f1d3f8050d839f82	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004l-9000000000-4ab1e2e6522e0f1a2eb3	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9000000000-eea50ce8e07045a0ad14	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-fed38e3c1ad8e9420fd6	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05fr-9000000000-0d360c627861df90248b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9000000000-87753cf4baa848fb8803	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-87753cf4baa848fb8803	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05fu-9000000000-fa476a49943ea98d47ff	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-9000000000-777dda7ebfc4febb2166	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-9000000000-19ff9f5df3b310d929a0	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002f-9000000000-876fe1a3967818d2717c	View in MoNA
MS	Mass Spectrum (Electron Ionization)	splash10-00dl-9000000000-25a83bcedddadb3e2b4e	View in MoNA
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, experimental)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Ruminal Fluid

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Ruminal Fluid	Detected and Quantified	69.5 uM	Not Specified	Not Specified	Normal	PMID: 22959937	details
Ruminal Fluid	Detected and Quantified	110.1 uM	Not Specified	Not Specified	Normal	PMID: 22959937	details
Ruminal Fluid	Detected and Quantified	120.9 uM	Not Specified	Not Specified	Normal	PMID: 22959937	details
Ruminal Fluid	Detected and Quantified	87.7 uM	Not Specified	Not Specified	Normal	PMID: 22959937	details
Ruminal Fluid	Detected and Quantified	70 +/- 11 uM	Not Specified	Not Specified	Normal	Fozia Saleem, Sou...	details
Ruminal Fluid	Detected and Quantified	110 +/- 22 uM	Not Specified	Not Specified	Normal	Fozia Saleem, Sou...	details
Ruminal Fluid	Detected and Quantified	121 +/- 43 uM	Not Specified	Not Specified	Normal	Fozia Saleem, Sou...	details
Ruminal Fluid	Detected and Quantified	88 +/- 13 uM	Not Specified	Not Specified	Normal	Fozia Saleem, Sou...	details
Ruminal Fluid	Detected and Quantified	88 +/- 13 uM	Not Specified	Not Specified	Normal	Fozia Saleem, Sou...	details
Ruminal Fluid	Detected and Quantified	49.3 uM	Not Specified	Not Specified	Normal	Burim NA, Qendrim...	details
Ruminal Fluid	Detected and Quantified	86.8 uM	Not Specified	Not Specified	Normal	Burim NA, Qendrim...	details
Ruminal Fluid	Detected and Quantified	97 uM	Not Specified	Not Specified	Normal	Burim NA, Qendrim...	details
Ruminal Fluid	Detected and Quantified	67.9 uM	Not Specified	Not Specified	Normal	Burim NA, Qendrim...	details