Record Information
Version1.0
Creation Date2016-05-22 05:07:34 UTC
Update Date2016-11-09 01:15:46 UTC
Accession NumberCHEM018280
Identification
Common NameMoroxidine hydrochloride
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
N-amidino-4-MorpholinecarboxamidineMeSH
VirustatMeSH
4-MorpholinocarboximidoylguanidineMeSH
Moroxydine monohydrochlorideMeSH
FlumidineMeSH
InflumineMeSH
MoroxydineMeSH
VironilMeSH
MoroxidineMeSH
Chemical FormulaC6H14ClN5O
Average Molecular Mass207.660 g/mol
Monoisotopic Mass207.089 g/mol
CAS Registry Number3160-91-6
IUPAC NameN-(morpholine-4-carboximidoyl)guanidine hydrochloride
Traditional Namevirustat hydrochloride
SMILESCl.NC(=N)NC(=N)N1CCOCC1
InChI IdentifierInChI=1S/C6H13N5O.ClH/c7-5(8)10-6(9)11-1-3-12-4-2-11;/h1-4H2,(H5,7,8,9,10);1H
InChI KeyFXYZDFSNBBOHTA-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as biguanides. These are organic compounds containing two N-linked guanidines.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassGuanidines
Direct ParentBiguanides
Alternative Parents
Substituents
  • Biguanide
  • Morpholine
  • Oxazinane
  • Dialkyl ether
  • Ether
  • Carboximidamide
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organoheterocyclic compound
  • Azacycle
  • Oxacycle
  • Organic oxygen compound
  • Imine
  • Organopnictogen compound
  • Hydrochloride
  • Organooxygen compound
  • Hydrocarbon derivative
  • 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 Solubility1.41 g/LALOGPS
logP-1.5ALOGPS
logP-1.1ChemAxon
logS-2.1ALOGPS
pKa (Strongest Basic)11.85ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area98.22 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity65.72 m³·mol⁻¹ChemAxon
Polarizability17.32 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0090000000-371625778ebaaeda2451Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0090000000-371625778ebaaeda2451Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0090000000-371625778ebaaeda2451Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-28c373e70339d00742b0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0090000000-28c373e70339d00742b0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0090000000-28c373e70339d00742b0Spectrum
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 IDNot Available
PubChem Compound ID76621
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available