Pyridinium, 1-(3-sulfopropyl)-, inner salt (CHEM010365)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:21:17 UTC
Update Date2016-11-09 01:14:11 UTC
Accession NumberCHEM010365
Identification
Common NamePyridinium, 1-(3-sulfopropyl)-, inner salt
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Trioxo[3-(pyridin-1-ium-1-yl)propyl]--sulphanuideGenerator
NDBS CPDMeSH
3-(1-pyridinio)-1-PropanesulfonateMeSH
Trioxo[3-(pyridin-1-ium-1-yl)propyl]-λ⁶-sulphanuideGenerator
Chemical FormulaC8H11NO3S
Average Molecular Mass201.243 g/mol
Monoisotopic Mass201.046 g/mol
CAS Registry Number15471-17-7
IUPAC Nametrioxo[3-(pyridin-1-ium-1-yl)propyl]-λ⁶-sulfanuide
Traditional Nametrioxo[3-(pyridin-1-ium-1-yl)propyl]-λ⁶-sulfanuide
SMILESO=[S-](=O)(=O)CCC[N+]1=CC=CC=C1
InChI IdentifierInChI=1S/C8H11NO3S/c10-13(11,12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChI KeyREEBJQTUIJTGAL-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as pyridinium derivatives. Pyridinium derivatives are compounds containing a pyridinium ring, which is the cationic form of pyridine.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassPyridinium derivatives
Direct ParentPyridinium derivatives
Alternative Parents
Substituents
  • Pyridinium
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Sulfonyl
  • Alkanesulfonic acid
  • Heteroaromatic compound
  • Azacycle
  • Organic zwitterion
  • Organic nitrogen compound
  • Organosulfur compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic 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
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area55.09 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity48.49 m³·mol⁻¹ChemAxon
Polarizability19.52 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
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 ID84929
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available