LIGNIN SODIUM SULFONATE (CHEM006306)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:12:17 UTC
Update Date2016-11-09 01:09:42 UTC
Accession NumberCHEM006306
Identification
Common NameLIGNIN SODIUM SULFONATE
ClassSmall Molecule
Description
Contaminant Sources
  • EAFUS Chemicals
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
SODIUM ligninsulfonic acidGenerator
SODIUM ligninsulphonateGenerator
SODIUM ligninsulphonic acidGenerator
Lignosulfuric acid, sodium saltMeSH
LignosulfonatesMeSH
Lignosulfuric acidMeSH
AHR 2438bMeSH
Disodium 2-methoxy-6-[(2R)-2-[2-methoxy-4-(3-sulfonatopropyl)phenoxy]-3-sulfopropyl]benzen-1-olic acidGenerator
Disodium 2-methoxy-6-[(2R)-2-[2-methoxy-4-(3-sulphonatopropyl)phenoxy]-3-sulphopropyl]benzen-1-olateGenerator
Disodium 2-methoxy-6-[(2R)-2-[2-methoxy-4-(3-sulphonatopropyl)phenoxy]-3-sulphopropyl]benzen-1-olic acidGenerator
Chemical FormulaC20H24Na2O10S2
Average Molecular Mass534.500 g/mol
Monoisotopic Mass534.061 g/mol
CAS Registry Number8061-51-6
IUPAC Namedisodium 2-methoxy-6-[(2R)-2-[2-methoxy-4-(3-sulfonatopropyl)phenoxy]-3-sulfopropyl]benzen-1-olate
Traditional Namedisodium 2-methoxy-6-[(2R)-2-[2-methoxy-4-(3-sulfonatopropyl)phenoxy]-3-sulfopropyl]benzenolate
SMILES[Na+].[Na+].[H][C@@](CC1=C([O-])C(OC)=CC=C1)(CS(O)(=O)=O)OC1=C(OC)C=C(CCCS([O-])(=O)=O)C=C1
InChI IdentifierInChI=1S/C20H26O10S2.2Na/c1-28-18-7-3-6-15(20(18)21)12-16(13-32(25,26)27)30-17-9-8-14(11-19(17)29-2)5-4-10-31(22,23)24;;/h3,6-9,11,16,21H,4-5,10,12-13H2,1-2H3,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2/t16-;;/m1../s1
InChI KeyYDEXUEFDPVHGHE-GGMCWBHBSA-L
Chemical Taxonomy
Description belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed.
KingdomOrganic compounds
Super ClassLignans, neolignans and related compounds
ClassNot Available
Sub ClassNot Available
Direct ParentLignans, neolignans and related compounds
Alternative Parents
Substituents
  • Neolignan skeleton
  • Methoxyphenol
  • Phenoxy compound
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • 1-hydroxy-4-unsubstituted benzenoid
  • Phenol
  • Alkyl aryl ether
  • Benzenoid
  • Monocyclic benzene moiety
  • Alkanesulfonic acid
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Organic alkali metal salt
  • Ether
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic sodium salt
  • Organic salt
  • Organosulfur compound
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 Solubility0.043 g/LALOGPS
logP0.56ALOGPS
logP1.97ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)-1.5ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area162.32 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity125.15 m³·mol⁻¹ChemAxon
Polarizability46.78 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, Positivesplash10-000b-0010930000-43937a905ebaab1890c0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-003b-0334900000-faae46c9b60badb4739cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00l2-0594400000-08c10e79968d7f6955bfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0000090000-333087a59974e6112155Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0000090000-333087a59974e6112155Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-0000090000-333087a59974e6112155Spectrum
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 ID25113562
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available