Alkylbenzene sulfonate (generic) (CHEM008633)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:49:22 UTC
Update Date2016-10-28 10:04:32 UTC
Accession NumberCHEM008633
Identification
Common NameAlkylbenzene sulfonate (generic)
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
  • Suspected Compounds – Schymanski Project
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Sodium N-{6-[(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy]-6-oxohexyl}-3-(pyridin-2-yldisulfanyl)propanecarboximidic acidGenerator
Sodium N-{6-[(2,5-dioxo-3-sulphopyrrolidin-1-yl)oxy]-6-oxohexyl}-3-(pyridin-2-yldisulphanyl)propanecarboximidateGenerator
Sodium N-{6-[(2,5-dioxo-3-sulphopyrrolidin-1-yl)oxy]-6-oxohexyl}-3-(pyridin-2-yldisulphanyl)propanecarboximidic acidGenerator
SulfO-LC-SPDPMeSH
Sulfosuccinimidyl 6-(3'-(2-pyridyldithio)propionamido)hexanoateMeSH
Chemical FormulaC18H22N3NaO8S3
Average Molecular Mass527.560 g/mol
Monoisotopic Mass527.047 g/mol
CAS Registry Number260721
IUPAC Namesodium N-{6-[(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy]-6-oxohexyl}-3-(pyridin-2-yldisulfanyl)propanecarboximidate
Traditional Namesodium N-{6-[(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy]-6-oxohexyl}-3-(pyridin-2-yldisulfanyl)propanecarboximidate
SMILES[Na+].OS(=O)(=O)C1CC(=O)N(OC(=O)CCCCCN=C([O-])CCSSC2=CC=CC=N2)C1=O
InChI IdentifierInChI=1S/C18H23N3O8S3.Na/c22-14(8-11-30-31-15-6-3-5-10-20-15)19-9-4-1-2-7-17(24)29-21-16(23)12-13(18(21)25)32(26,27)28;/h3,5-6,10,13H,1-2,4,7-9,11-12H2,(H,19,22)(H,26,27,28);/q;+1/p-1
InChI KeyZAPNXDUFCQIHFS-UHFFFAOYSA-M
Chemical Taxonomy
Description belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassNot Available
Direct ParentPyridines and derivatives
Alternative Parents
Substituents
  • Pyridine
  • Pyrrolidone
  • 2-pyrrolidone
  • Dicarboximide
  • Pyrrolidine
  • Heteroaromatic compound
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Sulfonyl
  • Alkanesulfonic acid
  • Carboxamide group
  • Carboxylic acid salt
  • Lactam
  • Organic disulfide
  • Secondary carboxylic acid amide
  • Azacycle
  • Sulfenyl compound
  • Organic alkali metal salt
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic zwitterion
  • Organic oxygen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic sodium salt
  • Organic salt
  • Carbonyl group
  • 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
Water Solubility0.024 g/LALOGPS
logP1.26ALOGPS
logP0.28ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)-1.4ChemAxon
pKa (Strongest Basic)5.81ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area166.36 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity126.78 m³·mol⁻¹ChemAxon
Polarizability48.43 ųChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0w2i-6209520000-7b54704c3035cae5837eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00ke-2932000000-7b9442fbf2dfda03831bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ufr-9300000000-59ca0e09e1545e5afad3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004l-5911430000-b576beb9af7ad1c4604dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01t9-3901000000-1778968d1ffd5fc17d8fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03gi-9571000000-cae25513ebf2eead7699Spectrum
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
StatusValueUnitSample LocationReference
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 ID4588467
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available