C.I. Solvent Yellow 33 (CHEM015148)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:44:27 UTC
Update Date2016-11-09 01:15:09 UTC
Accession NumberCHEM015148
Identification
Common NameC.I. Solvent Yellow 33
ClassSmall Molecule
DescriptionA quinoline derivative with a 1,3-dioxoindan-2-yl substituent at C-2.
Contaminant Sources
  • HPV EPA Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
11641 YellowChEBI
2-(2-Quinolyl)-1,3-indandioneChEBI
2-(2-Quinolyl)-1,3-indanedioneChEBI
D And C yellow 11ChEBI
D And C yellow no. 11ChEBI
D&C yellow no 11ChEBI
Erio chinoline yellow 4gChEBI
QuinophthaloneChEBI
Chemical FormulaC18H11NO2
Average Molecular Mass273.291 g/mol
Monoisotopic Mass273.079 g/mol
CAS Registry Number8003-22-3
IUPAC Name2-(quinolin-2-yl)-2,3-dihydro-1H-indene-1,3-dione
Traditional Namequinoline yellow
SMILESO=C1C(C(=O)C2=CC=CC=C12)C1=NC2=CC=CC=C2C=C1
InChI IdentifierInChI=1S/C18H11NO2/c20-17-12-6-2-3-7-13(12)18(21)16(17)15-10-9-11-5-1-4-8-14(11)19-15/h1-10,16H
InChI KeyIZMJMCDDWKSTTK-UHFFFAOYSA-N
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
  • Aryl ketone
  • Aryl alkyl ketone
  • 1,3-diketone
  • Pyridine
  • 1,3-dicarbonyl compound
  • Heteroaromatic compound
  • Ketone
  • Organoheterocyclic compound
  • Azacycle
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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 Solubility0.022 g/LALOGPS
logP3.93ALOGPS
logP2.91ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)3.01ChemAxon
pKa (Strongest Basic)4.85ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area47.03 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity78.78 m³·mol⁻¹ChemAxon
Polarizability28.61 ųChemAxon
Number of Rings4ChemAxon
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, Positivesplash10-00di-0090000000-0a0e1ef9607a48c19563Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0490000000-ea1e91ebd0e640b14251Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-0950000000-4748e125daec8fd27dafSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-c19f0458379dce996191Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0190000000-726dda8bfdb5068f6443Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0920000000-f0e3103ea3d8f471117aSpectrum
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
Chemspider IDNot Available
ChEBI ID53700
PubChem Compound ID6731
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=21943509
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=23421463
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=6684529
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=6685013