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Showing Compound Quinoline yellow (FDB016728)

Record Information
Version1.0
Creation date2010-04-08 22:12:37 UTC
Update date2015-07-20 23:32:01 UTC
Primary IDFDB016728
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameQuinoline yellow
DescriptionQuinoline yellow belongs to the class of organic compounds known as indanediones. Indanediones are compounds containing an indane ring bearing two ketone groups. Based on a literature review a significant number of articles have been published on Quinoline yellow.
CAS Number8004-92-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2-(2-Quinolyl)-1,3-indandione disulfonic acid disodium saltHMDB
Acid yellow 3HMDB
Basacid yellow 094HMDB
C.I. acid yellow 3HMDB
C.I. acid yellow 3, 9ciHMDB
C.I. FOOD yellow 13HMDB
ChinogelbHMDB
Chinogelb extraHMDB
CI 47005HMDB
D & C yellow no. 10HMDB
D And C yellow no. 10HMDB
D&C yellow no. 10HMDB
Dye quinoline yellowHMDB
e104HMDB
FD And C yellow no. 10HMDB
FOOD Yellow 13HMDB
Japan yellow 203HMDB
Jaune de quinoleineHMDB
L-Gelb 3HMDB
Lemon yellow ZN 3HMDB
Quinidine yellow KTHMDB
Quinoline yellow extraHMDB
Quinoline yellow SHMDB
Quinoline yellow WSHMDB
Schultz no. 918HMDB
Vitasyn quinoline yellow 70HMDB
2-(1,3-Dioxo-2,3-dihydro-1H-inden-2-yl)quinoline-6,8-disulfonateGenerator
2-(1,3-Dioxo-2,3-dihydro-1H-inden-2-yl)quinoline-6,8-disulphonateGenerator
2-(1,3-Dioxo-2,3-dihydro-1H-inden-2-yl)quinoline-6,8-disulphonic acidGenerator
Acid Yellow 3biospider
C.I. Acid yellow 3, 9CIdb_source
C.I. Food Yellow 13biospider
D & C Yellow No. 10biospider
D and C Yellow No. 10biospider
E104db_source
FD and C Yellow No. 10db_source
Food Yellow 13biospider
Japan Yellow 203biospider
Lemon Yellow ZN 3biospider
Quinoline yellow sbiospider
Schultz No. 918biospider
Vitasyn Quinoline Yellow 70biospider
Predicted Properties
PropertyValueSource
Water Solubility0.15 g/LALOGPS
logP-0.83ALOGPS
logP-3.4ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)-4.1ChemAxon
pKa (Strongest Basic)1.79ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area155.77 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity100.03 m³·mol⁻¹ChemAxon
Polarizability39.33 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC18H11NO8S2
IUPAC name2-(1,3-dioxo-2,3-dihydro-1H-inden-2-yl)quinoline-6,8-disulfonic acid
InChI IdentifierInChI=1S/C18H11NO8S2/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)
InChI KeyOESPFRYVCUTRKF-UHFFFAOYSA-N
Isomeric SMILESOS(=O)(=O)C1=CC2=C(N=C(C=C2)C2C(=O)C3=CC=CC=C3C2=O)C(=C1)S(O)(=O)=O
Average Molecular Weight433.412
Monoisotopic Molecular Weight432.992607713
Classification
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 alkyl ketone
  • Aryl 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
  • Hydrocarbon derivative
  • Organic oxide
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSQuinoline yellow, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0udi-1119200000-ec9fcd99fecad564b29cSpectrum
Predicted GC-MSQuinoline yellow, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00lr-0002900000-d3121e22ce2427fa524e2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0029300000-99c53b1f203db04c5ef72017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0193000000-4d7c659b78d59d3e60742017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0002900000-61a963726530c047c8f92017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ue9-1109500000-7fe8b6a5ace6c95ae0fc2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9022000000-2e29cc9d993cbd0d20ba2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0000900000-7517c327a1c9c3b4ad9a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0000900000-7517c327a1c9c3b4ad9a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000t-5903000000-571391405b9cc1a3a6e62021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000900000-018771f71fdb751f08bc2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0001900000-6951df6c55a4bc13efbd2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zmi-1369200000-79e90ead92dd1a8b41a02021-09-23View Spectrum
NMRNot Available
ChemSpider ID23071
ChEMBL IDCHEMBL3306382
KEGG Compound IDNot Available
Pubchem Compound ID24672
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37615
CRC / DFC (Dictionary of Food Compounds) IDKST29-F:KST29-F
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDQuinoline_yellow
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference