Canmetcon
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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
DescriptionNot Available
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
Synonyms
ValueSource
N-NitrosomorpholinChEBI
NitrosomorpholineChEBI
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
DescriptionThis compound belongs to the class of chemical entities 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.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganoheterocyclic compounds
Sub ClassOxazinanes
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 mg/mLALOGPS
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 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity29.12 m3·mol-1ChemAxon
Polarizability10.92 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-014r-7900000000-2bb9b4b2ab1d322ad6d8View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-014r-7900000000-dbe073a1918faf1f0343View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-014r-8900000000-154a1e6a534f0be3fefcView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-00kr-9500000000-cbed36b99fa89e6c61acView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-000i-9200000000-b181db66a33951143072View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-052r-9100000000-980dd13fc69cf0f2bef3View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-014i-3900000000-ab30b0d130b2fca983d6View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-014r-6900000000-ffb098acf473171eccc2View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-000i-9000000000-62ba0825b62978e946aaView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-000i-9000000000-36b03939e3b42948eb9bView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-014r-9800000000-cabf283327b89adb5a56View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot 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 IDNot Available
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 IDNot Available
ChEBI ID76326
PubChem Compound IDNot Available
Kegg Compound IDC19283
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. http://www.ncbi.nlm.nih.gov/pubmed/?term=15328583
2. http://www.ncbi.nlm.nih.gov/pubmed/?term=20781
3. http://www.ncbi.nlm.nih.gov/pubmed/?term=21089935
4. http://www.ncbi.nlm.nih.gov/pubmed/?term=21396674
5. http://www.ncbi.nlm.nih.gov/pubmed/?term=21860513
6. http://www.ncbi.nlm.nih.gov/pubmed/?term=23587048
7. http://www.ncbi.nlm.nih.gov/pubmed/?term=355101
8. http://www.ncbi.nlm.nih.gov/pubmed/?term=6889471
9. http://www.ncbi.nlm.nih.gov/pubmed/?term=7307006