Molsidomine (CHEM018178)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 05:02:45 UTC
Update Date2026-03-26 23:05:44 UTC
Accession NumberCHEM018178
Identification
Common NameMolsidomine
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
5-[(Ethoxycarbonyl)amino]-3-(4-morpholinyl)-1,2,3-oxadiazolium inner saltChEBI
CAS 276ChEBI
CAS-276ChEBI
CorratonChEBI
CorunoChEBI
CorvatonChEBI
CovarsalChEBI
MolsiCareChEBI
MolsicorChEBI
MolsidolatChEBI
MolsidominChEBI
MolsidominaChEBI
MolsidominumChEBI
MorialChEBI
MorsydomineChEBI
MotazominChEBI
N-(Ethoxycarbonyl)-3-morpholinosydnone imineChEBI
N-Carboxy-3-morpholinosydnone imine ethyl esterChEBI
N-Ethoxycarbonyl-3-morpholinosydnonimineChEBI
SIN-10ChEBI
SydnopharmChEBI
1-Ethoxy-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)methanimidic acidGenerator
MolsidainHMDB
SIN 10HMDB
Molsidomin stadaHMDB
Von CT, molsidominHMDB
Molsi 1a pharmaHMDB
MolsibetaHMDB
SIN10HMDB
Molsi-azuHMDB
Fali corHMDB
MolsihexalHMDB
Molsi azuHMDB
Molsidomin ratiopharmHMDB
Fali-corHMDB
KorvatoneHMDB
Molsidomin heumannHMDB
Molsidomin-ratiopharmHMDB
Molsi purenHMDB
DuracoronHMDB
MTW-MolsidominHMDB
Heumann, molsidominHMDB
MolsiketHMDB
MTW MolsidominHMDB
Molsidomin von CTHMDB
CorpeaHMDB
Molsi-purenHMDB
Alpharma brand OF molsidomineHMDB
Molsidomine normon brandHMDB
MolsidominratiopharmHMDB
Stadapharm brand OF molsidomineHMDB
CT Arzneimittel brand OF molsidomineHMDB
1a Brand OF molsidomineHMDB
Azupharma brand OF molsidomineHMDB
Molsidomine ratiopharm brandHMDB
Normon brand OF molsidomineHMDB
Schwarz brand OF molsidomineHMDB
MolsidomineHMDB
Molsidomine aventis brandHMDB
Molsidomine salutas brandHMDB
Molsidomine schwarz brandHMDB
Molsidomine CT-arzneimittel brandHMDB
Sanol brand OF molsidomineHMDB
CT-Arzneimittel brand OF molsidomineHMDB
Hexal brand OF molsidomineHMDB
Merck dura brand OF molsidomineHMDB
Molsidomine heumann brandHMDB
Molsidomine stadapharm brandHMDB
Salutas brand OF molsidomineHMDB
Heumann brand OF molsidomineHMDB
Molsidomine betapharm brandHMDB
Aventis brand OF molsidomineHMDB
Molsidomine azupharma brandHMDB
Molsidomine hexal brandHMDB
Molsidomine MTW brandHMDB
Betapharm brand OF molsidomineHMDB
Ratiopharm brand OF molsidomineHMDB
MTW Brand OF molsidomineHMDB
Molsidomine 1a brandHMDB
Molsidomine alpharma brandHMDB
Molsidomine sanol brandHMDB
Ethyl N-[3-(morpholin-4-yl)-5H-1,2,3λ⁵-oxadiazol-5-ylidene]carbamic acidHMDB
Chemical FormulaC9H14N4O4
Average Molecular Mass242.235 g/mol
Monoisotopic Mass242.102 g/mol
CAS Registry Number25717-80-0
IUPAC Name5-[(ethoxycarbonyl)azanidyl]-3-(morpholin-4-yl)-1,2,3λ⁵-oxadiazol-3-ylium
Traditional Name5-[(ethoxycarbonyl)azanidyl]-3-(morpholin-4-yl)-1,2,3λ⁵-oxadiazol-3-ylium
SMILESCCOC(=O)[N-]C1=C[N+](=NO1)N1CCOCC1
InChI IdentifierInChI=1S/C9H14N4O4/c1-2-16-9(14)10-8-7-13(11-17-8)12-3-5-15-6-4-12/h7H,2-6H2,1H3
InChI KeyXLFWDASMENKTKL-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
  • Carbonic acid derivative
  • Dialkyl ether
  • Ether
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Azacycle
  • Oxacycle
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
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 Solubility13.3 g/LALOGPS
logP-1ALOGPS
logP-1ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)7.99ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area77.91 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity76.99 m³·mol⁻¹ChemAxon
Polarizability23.74 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01dj-7910000000-63f8ea7ee27b88f0912fSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-6490000000-c5e4bc21cb85b4e60a70Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000j-9220000000-abafa3380cf8a5a4d0bdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000l-9400000000-daea7c7e4e6043483506Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-5290000000-6d4f7dd885c9fb6c59adSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002n-9560000000-93fecea706c4877048adSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052v-9000000000-a53b47a7b42292d341b5Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
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 IDDB09282
HMDB IDHMDB0245703
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkMolsidomine
Chemspider ID4090
ChEBI ID31861
PubChem Compound ID4238
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot 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.
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=14718172
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=24120390
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=24157421
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=25032121
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=25269886
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=26469102
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=26833172
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=27238492
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=27482866
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=27721541
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=27760216
13. https://www.ncbi.nlm.nih.gov/pubmed/?term=27816693
14. https://www.ncbi.nlm.nih.gov/pubmed/?term=27897441
15. https://www.ncbi.nlm.nih.gov/pubmed/?term=27918857
16. https://www.ncbi.nlm.nih.gov/pubmed/?term=28166419
17. https://www.ncbi.nlm.nih.gov/pubmed/?term=29323543
18. https://www.ncbi.nlm.nih.gov/pubmed/?term=29477039
19. https://www.ncbi.nlm.nih.gov/pubmed/?term=30587924
20. https://www.ncbi.nlm.nih.gov/pubmed/?term=30898683
21. https://www.ncbi.nlm.nih.gov/pubmed/?term=31085310
22. https://www.ncbi.nlm.nih.gov/pubmed/?term=32706246
23. https://www.ncbi.nlm.nih.gov/pubmed/?term=34330056
24. https://www.ncbi.nlm.nih.gov/pubmed/?term=34557650