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N-Nitrosomorpholine (CHEM003975)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:31:07 UTC
Update Date2016-10-28 10:01:14 UTC
Accession NumberCHEM003975
Identification
Common NameN-Nitrosomorpholine
ClassSmall Molecule
DescriptionA 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 TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
N-NitrosomorpholinChEBI
NitrosomorpholineChEBI
alpha-Acetoxy-N-nitrosomorpholineMeSH
Chemical FormulaC4H8N2O2
Average Molecular Mass116.120 g/mol
Monoisotopic Mass116.059 g/mol
CAS Registry Number59-89-2
IUPAC Name4-nitrosomorpholine
Traditional NameN-nitrosomorpholine
SMILESO=NN1CCOCC1
InChI IdentifierInChI=1S/C4H8N2O2/c7-5-6-1-3-8-4-2-6/h1-4H2
InChI KeyZKXDGKXYMTYWTB-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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassOxazinanes
Sub ClassMorpholines
Direct ParentMorpholines
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 FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility92.8 g/LALOGPS
logP-0.61ALOGPS
logP-0.18ChemAxon
logS-0.1ALOGPS
pKa (Strongest Basic)3.14ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area41.9 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity29.12 m³·mol⁻¹ChemAxon
Polarizability10.92 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSsplash10-009f-9000000000-1b1b921eb5c97a4b7739View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
LC-MS/MSLC-MS/MS Spectrum - 90V, Positivesplash10-052r-9100000000-980dd13fc69cf0f2bef3View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-014r-9800000000-d32b02ab3e118b9a9cfaView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-000i-9200000000-69ab56a01bc6058b4ac9View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 60V, Positivesplash10-00kr-9500000000-d06a0f26b885d54369a6View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-014r-7900000000-89f5420eeec4a7feaf3eView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 45V, Positivesplash10-014r-8900000000-3875c1f17357cd853537View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-000i-9000000000-0bd654f83949b547601eView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 80V, Positivesplash10-014r-6900000000-ffb098acf473171eccc2View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 55V, Positivesplash10-000i-9000000000-c2b3a52737f668ac35f2View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 55V, Positivesplash10-014i-3900000000-ab30b0d130b2fca983d6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-2900000000-a60670c3ede69ddc15faView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014s-9400000000-729b239a48b9c0fa263dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-83a2aba7be5ce509465cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-3900000000-ee18fb310783faf9dfbfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kb-9300000000-cb7f0215d2cab1f8f17dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aou-9000000000-6ae3a4999af3eb0e6322View in MoNA
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0255208
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID5823
ChEBI ID76326
PubChem Compound ID6046
Kegg Compound IDC19283
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=15328583
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=20781
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=21089935
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=21396674
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=21860513
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=23587048
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=355101
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=6889471
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=7307006