ContaminantDB: N-Nitrosomorpholine

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:31:07 UTC

Update Date

2016-10-28 10:01:14 UTC

Accession Number

CHEM003975

Identification

Common Name

N-Nitrosomorpholine

Class

Small Molecule

Description

A nitrosamine that is morpholine in which the hydrogen attached to the nitrogen is replaced by a nitroso group. A carcinogen and mutagen, it is found in snuff tobacco.

Contaminant Sources

Clean Air Act Chemicals
Disinfection Byproducts
HPV EPA Chemicals
IARC Carcinogens Group 2B
STOFF IDENT Compounds
Tobacco Smoke Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-Nitrosomorpholin	ChEBI
Nitrosomorpholine	ChEBI
alpha-Acetoxy-N-nitrosomorpholine	MeSH

Chemical Formula

C₄H₈N₂O₂

Average Molecular Mass

116.120 g/mol

Monoisotopic Mass

116.059 g/mol

CAS Registry Number

59-89-2

IUPAC Name

4-nitrosomorpholine

Traditional Name

N-nitrosomorpholine

SMILES

O=NN1CCOCC1

InChI Identifier

InChI=1S/C4H8N2O2/c7-5-6-1-3-8-4-2-6/h1-4H2

InChI Key

ZKXDGKXYMTYWTB-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as morpholines. These are organic compounds containing a morpholine moiety, which consists of a six-member aliphatic saturated ring with the formula C4H9NO, where the oxygen and nitrogen atoms lie at positions 1 and 4, respectively.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxazinanes

Sub Class

Morpholines

Direct Parent

Morpholines

Alternative Parents

Substituents

Morpholine
Organic n-nitroso compound
Organic nitroso compound
Oxacycle
Azacycle
Ether
Dialkyl ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

nitrosamine (CHEBI:76326 )

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	92.8 g/L	ALOGPS
logP	-0.61	ALOGPS
logP	-0.18	ChemAxon
logS	-0.1	ALOGPS
pKa (Strongest Basic)	3.14	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	41.9 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	29.12 m³·mol⁻¹	ChemAxon
Polarizability	10.92 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	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	splash10-009f-9000000000-1b1b921eb5c97a4b7739	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-052r-9100000000-980dd13fc69cf0f2bef3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-014r-9800000000-d32b02ab3e118b9a9cfa	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-000i-9200000000-69ab56a01bc6058b4ac9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-00kr-9500000000-d06a0f26b885d54369a6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-014r-7900000000-89f5420eeec4a7feaf3e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-014r-8900000000-3875c1f17357cd853537	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-000i-9000000000-0bd654f83949b547601e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 80V, Positive	splash10-014r-6900000000-ffb098acf473171eccc2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 55V, Positive	splash10-000i-9000000000-c2b3a52737f668ac35f2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 55V, Positive	splash10-014i-3900000000-ab30b0d130b2fca983d6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-2900000000-a60670c3ede69ddc15fa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014s-9400000000-729b239a48b9c0fa263d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-83a2aba7be5ce509465c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-3900000000-ee18fb310783faf9dfbf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kb-9300000000-cb7f0215d2cab1f8f17d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0aou-9000000000-6ae3a4999af3eb0e6322	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	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	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum