C.I. Fluorescent Brightener 260 (CHEM010457)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:22:43 UTC
Update Date2016-11-09 01:14:11 UTC
Accession NumberCHEM010457
Identification
Common NameC.I. Fluorescent Brightener 260
ClassSmall Molecule
Description
Contaminant Sources
  • HPV EPA Chemicals
  • OECD HPV Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Tinopal, disodium saltMeSH
Tinopal, disodium salt, (e)-isomerMeSH
TinopalMeSH
4,4'-Bis((4-anilino-6-morpholino- 1,3,5-triazin-2-yl)amino)stilbene-2,2'-disulfonate disodium saltMeSH
DADMMeSH
Chemical FormulaC40H40N12O8S2
Average Molecular Mass880.960 g/mol
Monoisotopic Mass880.253 g/mol
CAS Registry Number16090-02-1
IUPAC Name5-{[6-(morpholin-4-yl)-4-(phenylimino)-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene]amino}-2-[2-(4-{[6-(morpholin-4-yl)-4-(phenylimino)-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene]amino}-2-sulfophenyl)ethenyl]benzene-1-sulfonic acid
Traditional Name5-{[4-(morpholin-4-yl)-6-(phenylimino)-1,3-dihydro-1,3,5-triazin-2-ylidene]amino}-2-[2-(4-{[4-(morpholin-4-yl)-6-(phenylimino)-1,3-dihydro-1,3,5-triazin-2-ylidene]amino}-2-sulfophenyl)ethenyl]benzenesulfonic acid
SMILESOS(=O)(=O)C1=C(C=CC2=C(C=C(C=C2)N=C2NC(=NC3=CC=CC=C3)N=C(N2)N2CCOCC2)S(O)(=O)=O)C=CC(=C1)N=C1NC(=NC2=CC=CC=C2)N=C(N1)N1CCOCC1
InChI IdentifierInChI=1S/C40H40N12O8S2/c53-61(54,55)33-25-31(43-37-45-35(41-29-7-3-1-4-8-29)47-39(49-37)51-17-21-59-22-18-51)15-13-27(33)11-12-28-14-16-32(26-34(28)62(56,57)58)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52-19-23-60-24-20-52/h1-16,25-26H,17-24H2,(H,53,54,55)(H,56,57,58)(H2,41,43,45,47,49)(H2,42,44,46,48,50)
InChI KeyYGUMVDWOQQJBGA-UHFFFAOYSA-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
  • 1-sulfo,2-unsubstituted aromatic compound
  • Benzenesulfonyl group
  • Arylsulfonic acid or derivatives
  • Styrene
  • Aniline or substituted anilines
  • Dialkylarylamine
  • Amino-1,3,5-triazine
  • Aminotriazine
  • Morpholine
  • Oxazinane
  • 1,3,5-triazine
  • Benzenoid
  • Triazine
  • Monocyclic benzene moiety
  • Organosulfonic acid
  • Heteroaromatic compound
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Sulfonyl
  • Dialkyl ether
  • Ether
  • Oxacycle
  • Secondary amine
  • Azacycle
  • Organoheterocyclic compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Amine
  • Organooxygen compound
  • Organosulfur compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • 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 Solubility0.046 g/LALOGPS
logP0.9ALOGPS
logP5.1ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)-2.8ChemAxon
pKa (Strongest Basic)3.61ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area255.96 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity237.73 m³·mol⁻¹ChemAxon
Polarizability92.5 ųChemAxon
Number of Rings8ChemAxon
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, Positivesplash10-001i-0000200190-9ede5dbd59cf4ee28497Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0013910730-31ef4467d55906fd4abaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a7j-0255720920-9002d40120a6b7530aa0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-3010001190-78f96141c54510e66048Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00ca-9330005370-c4e8a0bf67974efd9de1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9120003330-330ce47417933a179da7Spectrum
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 ID27678
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available