Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-[[4-[bis(2-hydroxyethyl)amino]-6-(phenylamino)-1,3,5-triazin-2-yl]amino]-, disodium salt (CHEM012294)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:53:07 UTC
Update Date2016-11-09 01:14:32 UTC
Accession NumberCHEM012294
Identification
Common NameBenzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-[[4-[bis(2-hydroxyethyl)amino]-6-(phenylamino)-1,3,5-triazin-2-yl]amino]-, disodium salt
ClassSmall Molecule
Description
Contaminant Sources
  • HPV EPA Chemicals
  • OECD HPV Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
CellufluorMeSH
Chemical FormulaC40H42N12Na2O10S2
Average Molecular Mass960.950 g/mol
Monoisotopic Mass960.238 g/mol
CAS Registry Number4193-55-9
IUPAC Namedisodium 5-({6-[bis(2-hydroxyethyl)amino]-4-(phenylimino)-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene}amino)-2-[(E)-2-[4-({6-[bis(2-hydroxyethyl)amino]-4-(phenylimino)-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene}amino)-2-sulfonatophenyl]ethenyl]benzene-1-sulfonate
Traditional Namedisodium 5-({4-[bis(2-hydroxyethyl)amino]-6-(phenylimino)-1,3-dihydro-1,3,5-triazin-2-ylidene}amino)-2-[(E)-2-[4-({4-[bis(2-hydroxyethyl)amino]-6-(phenylimino)-1,3-dihydro-1,3,5-triazin-2-ylidene}amino)-2-sulfonatophenyl]ethenyl]benzenesulfonate
SMILES[Na+].[Na+].[H]\C(=C(\[H])C1=C(C=C(C=C1)N=C1NC(=NC2=CC=CC=C2)N=C(N1)N(CCO)CCO)S([O-])(=O)=O)C1=C(C=C(C=C1)N=C1NC(=NC2=CC=CC=C2)N=C(N1)N(CCO)CCO)S([O-])(=O)=O
InChI IdentifierInChI=1S/C40H44N12O10S2.2Na/c53-21-17-51(18-22-54)39-47-35(41-29-7-3-1-4-8-29)45-37(49-39)43-31-15-13-27(33(25-31)63(57,58)59)11-12-28-14-16-32(26-34(28)64(60,61)62)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52(19-23-55)20-24-56;;/h1-16,25-26,53-56H,17-24H2,(H,57,58,59)(H,60,61,62)(H2,41,43,45,47,49)(H2,42,44,46,48,50);;/q;2*+1/p-2/b12-11+;;
InChI KeyYJHDFAAFYNRKQE-YHPRVSEPSA-L
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
  • Benzenesulfonyl group
  • 1-sulfo,2-unsubstituted aromatic compound
  • Styrene
  • Dialkylarylamine
  • Aniline or substituted anilines
  • Amino-1,3,5-triazine
  • Aminotriazine
  • N-aliphatic s-triazine
  • Monocyclic benzene moiety
  • Triazine
  • Benzenoid
  • 1,3,5-triazine
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Sulfonyl
  • Heteroaromatic compound
  • Organic alkali metal salt
  • Organoheterocyclic compound
  • Secondary amine
  • Azacycle
  • Alkanolamine
  • Organic salt
  • Organic oxide
  • Organic nitrogen compound
  • Primary alcohol
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Organopnictogen compound
  • Amine
  • Organic zwitterion
  • Organic sodium salt
  • Organic oxygen compound
  • Hydrocarbon derivative
  • 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 Solubility0.078 g/LALOGPS
logP2.08ALOGPS
logP2.78ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)-2.8ChemAxon
pKa (Strongest Basic)3.61ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count22ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area324.08 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity242.5 m³·mol⁻¹ChemAxon
Polarizability95.45 ųChemAxon
Number of Rings6ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03k9-0000100029-bbaf6911f95b49ad16edSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0kjj-0000301093-cd453e09dcc492828b37Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-114i-0024250090-a411eccae394599f0710Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000000009-20667ad62ce64adcb4f0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0000000009-20667ad62ce64adcb4f0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0000000009-20667ad62ce64adcb4f0Spectrum
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 ID6434593
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available