Egualen sodium (CHEM020007)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 06:41:46 UTC
Update Date2016-11-09 01:16:07 UTC
Accession NumberCHEM020007
Identification
Common NameEgualen sodium
ClassSmall Molecule
DescriptionAn organic sodium salt having 3-ethyl-7-isopropylazulene-1-sulfonate as the counterion. Used for treatment of gastric ulcers.
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3-Ethyl-7-(1-methylethyl)-1-azulenesulfonic acid sodium saltChEBI
3-Ethyl-7-isopropylazulene sodium sulfonateChEBI
Azuletil sodiumChEBI
KT 1-32ChEBI
KT1-32ChEBI
Sodium 3-ethyl-7-isopropylazulene-1-sulfonateChEBI
3-Ethyl-7-(1-methylethyl)-1-azulenesulfonate sodium saltGenerator
3-Ethyl-7-(1-methylethyl)-1-azulenesulphonate sodium saltGenerator
3-Ethyl-7-(1-methylethyl)-1-azulenesulphonic acid sodium saltGenerator
3-Ethyl-7-isopropylazulene sodium sulfonic acidGenerator
3-Ethyl-7-isopropylazulene sodium sulphonateGenerator
3-Ethyl-7-isopropylazulene sodium sulphonic acidGenerator
Sodium 3-ethyl-7-isopropylazulene-1-sulfonic acidGenerator
Sodium 3-ethyl-7-isopropylazulene-1-sulphonateGenerator
Sodium 3-ethyl-7-isopropylazulene-1-sulphonic acidGenerator
Sodium;3-ethyl-7-propan-2-ylazulene-1-sulfonic acidGenerator
Sodium;3-ethyl-7-propan-2-ylazulene-1-sulphonateGenerator
Sodium;3-ethyl-7-propan-2-ylazulene-1-sulphonic acidGenerator
Sodium 3-ethyl-7-isopropyl-1-azulenesulfonateMeSH
Egualen sodiumMeSH
Chemical FormulaC15H17NaO3S
Average Molecular Mass300.350 g/mol
Monoisotopic Mass300.080 g/mol
CAS Registry Number97683-31-3
IUPAC Namesodium 3-ethyl-7-(propan-2-yl)azulene-1-sulfonate
Traditional Namesodium 3-ethyl-7-isopropylazulene-1-sulfonate
SMILES[Na+].CCC1=CC(=C2C=C(C=CC=C12)C(C)C)S([O-])(=O)=O
InChI IdentifierInChI=1S/C15H18O3S.Na/c1-4-11-9-15(19(16,17)18)14-8-12(10(2)3)6-5-7-13(11)14;/h5-10H,4H2,1-3H3,(H,16,17,18);/q;+1/p-1
InChI KeyKXGWXVVNYQOMQZ-UHFFFAOYSA-M
Chemical Taxonomy
Description belongs to the class of organic compounds known as azulenes. These are polycyclic aromatic compounds containing the azulene skeleton, which consists of the cyclopentadiene ring fused to a cycloheptadiene ring.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassUnsaturated hydrocarbons
Sub ClassOlefins
Direct ParentAzulenes
Alternative Parents
Substituents
  • Azulene
  • 1-sulfo,2-unsubstituted aromatic compound
  • Arylsulfonic acid or derivatives
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Organic alkali metal salt
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic sodium salt
  • Organic salt
  • Organosulfur compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
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 Solubility0.023 g/LALOGPS
logP3.4ALOGPS
logP4.35ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)-1.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area57.2 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity75.84 m³·mol⁻¹ChemAxon
Polarizability30.13 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0059000000-31eb5e03b1be86ee28cbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kb-1931000000-665315ffb5544388909fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ff0-7910000000-aa0ff14faeddba8966adSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-6b96099a91d49cd4ddccSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0090000000-ffe6a99cee70cc4169f9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9330000000-37cc06d05bddfcf78a6bSpectrum
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 ID32137
PubChem Compound ID93524
Kegg Compound IDC13414
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=10611135
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=11729358
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=1829059
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=2077187
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=2258126
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=23568973
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=2595296
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=9027640