Quinoline Yellow (CHEM015149)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:44:29 UTC
Update Date2016-11-09 01:15:09 UTC
Accession NumberCHEM015149
Identification
Common NameQuinoline Yellow
ClassSmall Molecule
DescriptionQuinoline Yellow WS is a mixture of organic compounds derived from the dye Quinoline Yellow SS (Spirit Soluble). Owing to the presence of sulfonate groups, the WS dyes are water-soluble (WS). It is a mixture of disulfonates (principally), monosulfonates and trisulfonates of 2-(2-quinolyl)indan-1,3-dione with a maximum absorption wavelength of 416 nm.p. 119
Contaminant Sources
  • FooDB Chemicals
  • HPV EPA Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
C.I. acid yellow 3Kegg
D And C yellow #10MeSH
D And C yellow no 10MeSH
Quinoline yellowMeSH
Colour index no. 47005MeSH
D.C. yellow no. 10MeSH
D And C yellow no. 10MeSH
Disodium;2-(1,3-dioxoinden-2-yl)quinoline-6,8-disulfonic acidGenerator
Disodium;2-(1,3-dioxoinden-2-yl)quinoline-6,8-disulphonateGenerator
Disodium;2-(1,3-dioxoinden-2-yl)quinoline-6,8-disulphonic acidGenerator
Chemical FormulaC18H9NNa2O8S2
Average Molecular Mass477.370 g/mol
Monoisotopic Mass476.956 g/mol
CAS Registry Number8004-92-0
IUPAC Namedisodium 2-(1,3-dioxo-2,3-dihydro-1H-inden-2-yl)quinoline-6,8-disulfonate
Traditional Namedisodium 2-(1,3-dioxo-2H-inden-2-yl)quinoline-6,8-disulfonate
SMILES[Na+].[Na+].[O-]S(=O)(=O)C1=CC(=C2N=C(C=CC2=C1)C1C(=O)C2=CC=CC=C2C1=O)S([O-])(=O)=O
InChI IdentifierInChI=1S/C18H11NO8S2.2Na/c20-17-11-3-1-2-4-12(11)18(21)15(17)13-6-5-9-7-10(28(22,23)24)8-14(16(9)19-13)29(25,26)27;;/h1-8,15H,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2
InChI KeyFZUOVNMHEAPVBW-UHFFFAOYSA-L
Chemical Taxonomy
Description belongs to the class of organic compounds known as indanediones. Indanediones are compounds containing an indane ring bearing two ketone groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassIndanes
Sub ClassIndanones
Direct ParentIndanediones
Alternative Parents
Substituents
  • Indanedione
  • Quinoline
  • Arylsulfonic acid or derivatives
  • 1-sulfo,2-unsubstituted aromatic compound
  • Aryl ketone
  • Aryl alkyl ketone
  • 1,3-diketone
  • Pyridine
  • 1,3-dicarbonyl compound
  • Heteroaromatic compound
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Sulfonyl
  • Organosulfonic acid
  • Ketone
  • Azacycle
  • Organoheterocyclic compound
  • Organic alkali metal salt
  • Organic salt
  • Organic oxide
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic sodium salt
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Solubility0.087 g/LALOGPS
logP1.75ALOGPS
logP-3.4ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)-4.1ChemAxon
pKa (Strongest Basic)1.79ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area161.43 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity97.78 m³·mol⁻¹ChemAxon
Polarizability38.69 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000900000-d8b7711e5f32ca33cecaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000900000-6b601266eb67b2d2ff47Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fl0-6897300000-0d1151a509f6399a3a59Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0000900000-ffbcf0eda2dfd360537dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0000900000-ffbcf0eda2dfd360537dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0000900000-ffbcf0eda2dfd360537dSpectrum
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 LinkQuinoline Yellow WS
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID24671
Kegg Compound IDC20349
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available