Hydroxystilbamidine Isethionate (CHEM022220)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 18:24:28 UTC
Update Date2016-11-09 01:17:27 UTC
Accession NumberCHEM022220
Identification
Common NameHydroxystilbamidine Isethionate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HMDB Contaminants - Urine
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(4Z)-4-{2-[4-(diaminomethylidene)cyclohexa-2,5-dien-1-ylidene]ethylidene}-3-oxocyclohexa-1,5-diene-1-carboximidamide; bis(2-hydroxyethane-1-sulfonate)Generator
(4Z)-4-{2-[4-(diaminomethylidene)cyclohexa-2,5-dien-1-ylidene]ethylidene}-3-oxocyclohexa-1,5-diene-1-carboximidamide; bis(2-hydroxyethane-1-sulphonate)Generator
(4Z)-4-{2-[4-(diaminomethylidene)cyclohexa-2,5-dien-1-ylidene]ethylidene}-3-oxocyclohexa-1,5-diene-1-carboximidamide; bis(2-hydroxyethane-1-sulphonic acid)Generator
HSBHMDB
2-Hydroxystilbamidine isethionateMeSH
(4Z)-4-{2-[4-(diaminomethylidene)cyclohexa-2,5-dien-1-ylidene]ethylidene}-3-oxocyclohexa-1,5-diene-1-carboximidamide
bis(2-hydroxyethane-1-sulfonate)
bis(2-hydroxyethane-1-sulphonate)
bis(2-hydroxyethane-1-sulphonic acid)
Chemical FormulaC20H28N4O9S2
Average Molecular Mass532.588 g/mol
Monoisotopic Mass532.130 g/mol
CAS Registry Number533-22-2
IUPAC Name(4Z)-4-{2-[4-(diaminomethylidene)cyclohexa-2,5-dien-1-ylidene]ethylidene}-3-oxocyclohexa-1,5-diene-1-carboximidamide; bis(2-hydroxyethane-1-sulfonic acid)
Traditional Name(4Z)-4-{2-[4-(diaminomethylidene)cyclohexa-2,5-dien-1-ylidene]ethylidene}-3-oxocyclohexa-1,5-diene-1-carboximidamide; bis(sodium isethionate)
SMILESOCCS(O)(=O)=O.OCCS(O)(=O)=O.NC(N)=C1C=CC(=C\C=C2\C=CC(=CC2=O)C(N)=N)C=C1
InChI IdentifierInChI=1S/C16H16N4O.2C2H6O4S/c17-15(18)12-5-2-10(3-6-12)1-4-11-7-8-13(16(19)20)9-14(11)21;2*3-1-2-7(4,5)6/h1-9H,17-18H2,(H3,19,20);2*3H,1-2H2,(H,4,5,6)/b11-4-;;
InChI KeyVIDDZUWWPMDEHU-LTTFOTGMSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassStilbenes
Sub ClassNot Available
Direct ParentStilbenes
Alternative Parents
Substituents
  • Stilbene
  • O-quinomethane
  • P-quinodimethane
  • Quinomethane
  • Monocyclic benzene moiety
  • Benzenoid
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Sulfonyl
  • Alkanesulfonic acid
  • Cyclic ketone
  • Ketone
  • Amidine
  • Carboximidamide
  • Carboxylic acid amidine
  • Alcohol
  • Organopnictogen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Primary aliphatic amine
  • Primary alcohol
  • Organic oxide
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkNot Available
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
logP-0.071ChemAxon
pKa (Strongest Basic)11.08ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area118.98 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity110.66 m³·mol⁻¹ChemAxon
Polarizability30.93 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ( TMS) - 70eV, Positivesplash10-00dr-9167000000-2b97d22f283f7ce19c83Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000090000-bca1934945063ef90875Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000090000-bca1934945063ef90875Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0000090000-bca1934945063ef90875Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0000090000-2dc383f22afc9d65d9a3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0000090000-2dc383f22afc9d65d9a3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-0000090000-2dc383f22afc9d65d9a3Spectrum
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 IDHMDB0015174
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 ID16051924
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available