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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 22:44:01 UTC
Update Date2022-11-23 22:29:21 UTC
HMDB IDHMDB0259807
Secondary Accession NumbersNone
Metabolite Identification
Common NameViloxazine
DescriptionViloxazine belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Based on a literature review very few articles have been published on Viloxazine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Viloxazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Viloxazine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
Synonyms
ValueSource
Astra brand OF viloxazine hydrochlorideMeSH
AstraZeneca brand OF viloxazine hydrochlorideMeSH
Viloxazine hydrochloride, (R)-isomerMeSH
Viloxazine, (R)-isomerMeSH
EmovitMeSH
Viloxazine, (+-)-isomerMeSH
Viloxazine, (S)-isomerMeSH
VivalanMeSH
Viloxazine hydrochlorideMeSH
Viloxazine hydrochloride, (S)-isomerMeSH
Viloxazine oxalate (1:1)MeSH
Chemical FormulaC13H19NO3
Average Molecular Weight237.299
Monoisotopic Molecular Weight237.136493476
IUPAC Name2-[(2-ethoxyphenoxy)methyl]morpholine
Traditional Nameviloxazine
CAS Registry NumberNot Available
SMILES
CCOC1=CC=CC=C1OCC1CNCCO1
InChI Identifier
InChI=1S/C13H19NO3/c1-2-15-12-5-3-4-6-13(12)17-10-11-9-14-7-8-16-11/h3-6,11,14H,2,7-10H2,1H3
InChI KeyYWPHCCPCQOJSGZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassNot Available
Direct ParentPhenol ethers
Alternative Parents
Substituents
  • Phenoxy compound
  • Phenol ether
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Morpholine
  • Oxazinane
  • Dialkyl ether
  • Secondary aliphatic amine
  • Ether
  • Oxacycle
  • Secondary amine
  • Organoheterocyclic compound
  • Azacycle
  • Organopnictogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic nitrogen compound
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.71ALOGPS
logP1.49ChemAxon
logS-2.3ALOGPS
pKa (Strongest Basic)8.19ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area39.72 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity65.2 m³·mol⁻¹ChemAxon
Polarizability26.32 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+155.2632859911
AllCCS[M+H-H2O]+151.37632859911
AllCCS[M+Na]+159.90932859911
AllCCS[M+NH4]+158.8732859911
AllCCS[M-H]-158.1832859911
AllCCS[M+Na-2H]-158.44632859911
AllCCS[M+HCOO]-158.83932859911
DeepCCS[M+H]+151.17930932474
DeepCCS[M-H]-148.58530932474
DeepCCS[M-2H]-183.86630932474
DeepCCS[M+Na]+159.09830932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
viloxazineCCOC1=CC=CC=C1OCC1CNCCO12454.3Standard polar33892256
viloxazineCCOC1=CC=CC=C1OCC1CNCCO11852.0Standard non polar33892256
viloxazineCCOC1=CC=CC=C1OCC1CNCCO11887.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
viloxazine,1TMS,isomer #1CCOC1=CC=CC=C1OCC1CN([Si](C)(C)C)CCO11964.4Semi standard non polar33892256
viloxazine,1TMS,isomer #1CCOC1=CC=CC=C1OCC1CN([Si](C)(C)C)CCO11953.3Standard non polar33892256
viloxazine,1TMS,isomer #1CCOC1=CC=CC=C1OCC1CN([Si](C)(C)C)CCO12630.3Standard polar33892256
viloxazine,1TBDMS,isomer #1CCOC1=CC=CC=C1OCC1CN([Si](C)(C)C(C)(C)C)CCO12192.6Semi standard non polar33892256
viloxazine,1TBDMS,isomer #1CCOC1=CC=CC=C1OCC1CN([Si](C)(C)C(C)(C)C)CCO12161.3Standard non polar33892256
viloxazine,1TBDMS,isomer #1CCOC1=CC=CC=C1OCC1CN([Si](C)(C)C(C)(C)C)CCO12785.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Viloxazine GC-MS (Non-derivatized) - 70eV, Positivesplash10-052o-9630000000-de4a4c4b2490bdfb2e622017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Viloxazine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Viloxazine 10V, Positive-QTOFsplash10-000i-0490000000-38ade0ceea39340d8cf42017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Viloxazine 20V, Positive-QTOFsplash10-0f9l-2920000000-41f5a6d5ec66b9e288252017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Viloxazine 40V, Positive-QTOFsplash10-0k96-9500000000-7e39764250d87e8382802017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Viloxazine 10V, Negative-QTOFsplash10-000i-1690000000-3ac9495e347fdde903072017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Viloxazine 20V, Negative-QTOFsplash10-000i-2910000000-f5f7505276f04063b9592017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Viloxazine 40V, Negative-QTOFsplash10-0a4i-4900000000-f1c02ad2cf31d248c4442017-07-26Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB09185
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID5464
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkViloxazine
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]