Record Information
Version1.0
Creation date2011-09-21 00:17:18 UTC
Update date2019-11-26 03:21:05 UTC
Primary IDFDB022640
Secondary Accession Numbers
  • FDB031059
Chemical Information
FooDB NameDimethylaniline-N-oxide
DescriptionDimethylaniline-N-oxide, also known as dimethyl(phenyl)amine oxide, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Dimethylaniline-N-oxide has been detected, but not quantified in, several different foods, such as common salsifies (Tragopogon porrifolius), towel gourds (Luffa aegyptiaca), american butterfishes (Peprilus triacanthus), pepper (c. pubescens), and abiyuches (Crateva religiosa). This could make dimethylaniline-N-oxide a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Dimethylaniline-N-oxide.
CAS Number874-52-2
Structure
Thumb
Synonyms
SynonymSource
Dimethyl(phenyl)amine oxideChEBI
Dimethylaniline N-oxideChEBI
N,N-Dimethylaniline N-oxideHMDB
NN-Dimethylaniline-N-oxideHMDB
Dimethylaniline N-oxide hydrochlorideMeSH, HMDB
dimethyl(phenyl)amine oxidehmdb
nn-dimethylaniline-n-oxidehmdb
Predicted Properties
PropertyValueSource
Water Solubility0.6 g/LALOGPS
logP-0.59ALOGPS
logP-2.4ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)4.64ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.88 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity51.43 m³·mol⁻¹ChemAxon
Polarizability14.98 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H11NO
IUPAC nameN-methyl-N-phenylmethanamine oxide
InChI IdentifierInChI=1S/C8H11NO/c1-9(2,10)8-6-4-3-5-7-8/h3-7H,1-2H3
InChI KeyLKQUDAOAMBKKQW-UHFFFAOYSA-N
Isomeric SMILESC[N+](C)([O-])C1=CC=CC=C1
Average Molecular Weight137.179
Monoisotopic Molecular Weight137.084063979
Classification
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Trisubstituted n-oxide
  • N-oxide
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSDimethylaniline-N-oxide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00dr-5900000000-ad627937ddeb3f81e618Spectrum
Predicted GC-MSDimethylaniline-N-oxide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-688099d43d39e5938acdSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-95898a2b3618aa549d49Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-3900000000-0b11715b028bb937d764Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-4893135156cb78c2f286Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-e8b02aad866e705078deSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-5900000000-0ffa1c73989b60b4f4dcSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-815d21eccf65979ba616Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0900000000-623ecf63175419454d81Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udl-9200000000-de0833d20924d32bc688Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-fe28cc44ee8cb00ea1f8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-fe28cc44ee8cb00ea1f8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002r-7900000000-9609da148799aedaeb0bSpectrum
NMRNot Available
ChemSpider ID925
ChEMBL IDNot Available
KEGG Compound IDC01183
Pubchem Compound ID950
Pubchem Substance IDNot Available
ChEBI ID17735
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB01466
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference