ContaminantDB: NDMA

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-20 14:55:45 UTC

Update Date

2016-10-28 10:01:13 UTC

Accession Number

CHEM015977

Identification

Common Name

NDMA

Class

Small Molecule

Description

The 4-nitroso derivative of N,N-dimethylaniline.

Contaminant Sources

Disinfection Byproducts
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-(Dimethylamino)nitrosobenzene	ChEBI
4-Nitroso-N,N-dimethylaniline	ChEBI
4-Nitrosodimethylaniline	ChEBI
Dimethyl(p-nitrosophenyl)amine	ChEBI
Dimethyl-p-nitrosoaniline	ChEBI
N,N-Dimethyl-p-nitrosoaniline	ChEBI
NDMA	ChEBI
p-(Dimethylamino)nitrosobenzene	ChEBI
p-(N,N-Dimethylamino)nitrosobenzene	ChEBI
p-Nitroso dimethylaniline	ChEBI
p-Nitroso-N,N-dimethylaniline	ChEBI
p-Nitrosodimethylanilide	ChEBI
Paranitrosodimethylanilide	ChEBI
Accelerine	Kegg
4-Nitrosodimethylaniline monohydrochloride	MeSH
NDMA nitrosodimethylaniline	MeSH
p-Nitrosodimethylaniline	MeSH
Para-nitrosodimethylaniline	MeSH

Chemical Formula

C₈H₁₀N₂O

Average Molecular Mass

150.181 g/mol

Monoisotopic Mass

150.079 g/mol

CAS Registry Number

138-89-6

IUPAC Name

N,N-dimethyl-4-nitrosoaniline

Traditional Name

NDMA

SMILES

CN(C)C1=CC=C(C=C1)N=O

InChI Identifier

InChI=1S/C8H10N2O/c1-10(2)8-5-3-7(9-11)4-6-8/h3-6H,1-2H3

InChI Key

CMEWLCATCRTSGF-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Dialkylarylamines

Alternative Parents

Substituents

Aniline or substituted anilines
Dialkylarylamine
Benzenoid
Monocyclic benzene moiety
Organic nitroso compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
C-nitroso compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

nitroso compound (CHEBI:59990 )
N,N-dimethylaniline (CHEBI:59990 )
a small molecule (CPD-12424 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	3.44 g/L	ALOGPS
logP	2.13	ALOGPS
logP	2.16	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Basic)	3.22	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	2	ChemAxon
Refractivity	46.06 m³·mol⁻¹	ChemAxon
Polarizability	15.93 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fa7-9800000000-f6ded2fd87d999598e44	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-001i-1900000000-2126d7c4e492be5eafdb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-001i-3900000000-acd6730e117b5ed408d8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0udi-0900000000-02c48040e7eed6084266	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0f89-0900000000-8d385c83e2ff5d360009	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-0udi-0900000000-4b10611eda4be928602f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-3da1da2f8cd37abc6e70	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0900000000-0bce61bf0e2256438f34	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zg0-2900000000-5513e2add4e5830adc79	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-be44d1bbb49dc94eec31	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0900000000-2728ccb1a117c4425677	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0532-1900000000-c133bc97a60a7039b351	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

59990

PubChem Compound ID

8749

Kegg Compound ID

C19680

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=4335090

NDMA (CHEM015977)

Structure for CHEM015977: NDMA