1-Propanaminium, 3-butoxy-2-hydroxy-N-(2-hydroxy-3-sulfopropyl)-N,N-dimethyl-, inner salt (CHEM009265)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:01:30 UTC
Update Date2016-11-09 01:13:57 UTC
Accession NumberCHEM009265
Identification
Common Name1-Propanaminium, 3-butoxy-2-hydroxy-N-(2-hydroxy-3-sulfopropyl)-N,N-dimethyl-, inner salt
ClassSmall Molecule
Description
Contaminant Sources
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC12H27NO6S
Average Molecular Mass313.410 g/mol
Monoisotopic Mass313.156 g/mol
CAS Registry Number108797-84-8
IUPAC Name4,8-dihydroxy-6,6-dimethyl-2,2-dioxo-1,10-dioxa-2λ⁶-thia-6-azatetradec-1-en-6-ium-2-uide
Traditional Name4,8-dihydroxy-6,6-dimethyl-2,2-dioxo-1,10-dioxa-2λ⁶-thia-6-azatetradec-1-en-6-ium-2-uide
SMILESCCCCOCC(O)C[N+](C)(C)CC(O)C[S-](=O)(=O)=O
InChI IdentifierInChI=1S/C12H27NO6S/c1-4-5-6-19-9-11(14)7-13(2,3)8-12(15)10-20(16,17)18/h11-12,14-15H,4-10H2,1-3H3
InChI KeyNMZCVTRJSNHYLV-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfonic acids and derivatives
Sub ClassOrganosulfonic acids and derivatives
Direct ParentOrganosulfonic acids
Alternative Parents
Substituents
  • Quaternary ammonium salt
  • Organosulfonic acid
  • Tetraalkylammonium salt
  • Sulfonyl
  • Alkanesulfonic acid
  • 1,2-aminoalcohol
  • Secondary alcohol
  • Dialkyl ether
  • Ether
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Organic nitrogen compound
  • Amine
  • Hydrocarbon derivative
  • Organic salt
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 Charge1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area100.9 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity86.31 m³·mol⁻¹ChemAxon
Polarizability32.83 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
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 ID3034265
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available