Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-nitro-, sodium salt (1:2) (CHEM012063)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:49:09 UTC
Update Date2016-11-09 01:14:30 UTC
Accession NumberCHEM012063
Identification
Common NameBenzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-nitro-, sodium salt (1:2)
ClassSmall Molecule
Description
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
2,2'-(e)-Ethene-1,2-diylbis(5-nitrobenzenesulfonic acid)ChEBI
4,4'-Dinitrostilbene-2,2'-disulfonic acidChEBI
2,2'-(e)-Ethene-1,2-diylbis(5-nitrobenzenesulfonate)Generator
2,2'-(e)-Ethene-1,2-diylbis(5-nitrobenzenesulphonate)Generator
2,2'-(e)-Ethene-1,2-diylbis(5-nitrobenzenesulphonic acid)Generator
4,4'-Dinitrostilbene-2,2'-disulfonateGenerator
4,4'-Dinitrostilbene-2,2'-disulphonateGenerator
4,4'-Dinitrostilbene-2,2'-disulphonic acidGenerator
4,4'-Dinitro-trans-stilbene-2,2'-disulfonateGenerator
4,4'-Dinitro-trans-stilbene-2,2'-disulphonateGenerator
4,4'-Dinitro-trans-stilbene-2,2'-disulphonic acidGenerator
4,4'-Dinitro-2,2'-stilbenedisulfonic acid, (Z)-isomerMeSH
Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis(5-nitro-, sodium salt (1:2)MeSH
4,4'-Dinitro-2,2'-stilbenedisulfonic acid, (e)-isomerMeSH
DNDSMeSH
4,4'-Dinitro-2,2'-stilbenedisulfonic acidMeSH
Disodium 4,4'-dinitro-2,2'-stilbenedisulfonateMeSH
2,2'-(1,2-Ethenediyl)bis(5-nitrobenzenesulfonic acid)MeSH
Dinitrostilbenedisulfonic acidMeSH
4,4'-Dinitro-2,2'-stilbenedisulfonic acid, disodium saltMeSH
4,4'-Dinitro-2,2'-stilbenedisulfonic acid, sodium saltMeSH
2,2'-Stilbenedisulfonic acid, 4,4'-dinitro-, disodium saltMeSH
4,4'-Dinitro-2,2'-stilbene disulfonate disodium saltMeSH
Chemical FormulaC14H10N2O10S2
Average Molecular Mass430.360 g/mol
Monoisotopic Mass429.978 g/mol
CAS Registry Number3709-43-1
IUPAC Name5-nitro-2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzene-1-sulfonic acid
Traditional NameDNDS
SMILES[H]\C(=C(\[H])C1=C(C=C(C=C1)N(=O)=O)S(O)(=O)=O)C1=C(C=C(C=C1)N(=O)=O)S(O)(=O)=O
InChI IdentifierInChI=1S/C14H10N2O10S2/c17-15(18)11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(16(19)20)8-14(10)28(24,25)26/h1-8H,(H,21,22,23)(H,24,25,26)/b2-1+
InChI KeyUETHPMGVZHBAFB-OWOJBTEDSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as sulfonated stilbenes. These are stilbenes that carry a sulfone group at one or more positions of either benzene rings.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassStilbenes
Sub ClassSulfonated stilbenes
Direct ParentSulfonated stilbenes
Alternative Parents
Substituents
  • Sulfonated stilbene
  • Benzenesulfonate
  • Arylsulfonic acid or derivatives
  • Nitrobenzene
  • 1-sulfo,2-unsubstituted aromatic compound
  • Benzenesulfonyl group
  • Nitroaromatic compound
  • Styrene
  • Benzenoid
  • Monocyclic benzene moiety
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Sulfonyl
  • C-nitro compound
  • Organic nitro compound
  • Organic oxoazanium
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organosulfur compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Organic nitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
  • 4,4'-dinitrostilbene-2,2'-disulfonic acid (CHEBI:36662 )
  • Diphenyl ethers, biphenyls, dibenzyls and stilbenes (C13706 )
  • Diphenyl ethers, biphenyls, dibenzyls and stilbenes (LMPK13090017 )
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 Solubility0.0042 g/LALOGPS
logP-1.2ALOGPS
logP2.55ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)-3.3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area200.38 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity97.41 m³·mol⁻¹ChemAxon
Polarizability37.07 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, Positivesplash10-001i-0000900000-9fba95a7644870ef880fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dr-0000900000-a52aaadc9f6eb266836fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ukj-9401000000-67218d917d2e5f5eb5e4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0000900000-7462caa72e0a19b63fbcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0000900000-a88da7311670a674253eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-003r-9000600000-a6261212e121fcc41967Spectrum
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 ID36662
PubChem Compound ID5282251
Kegg Compound IDC13706
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available