Dihydro quinacridone derivative (generic) (CHEM008620)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:49:07 UTC
Update Date2016-11-09 01:13:50 UTC
Accession NumberCHEM008620
Identification
Common NameDihydro quinacridone derivative (generic)
ClassSmall Molecule
DescriptionQuinacridone is a fda approved colourant for food-contact paper and board packaging Quinacridone is a red powder. It is an organic compound with the molecular formula C20H12N2O2. It is used as a pigment; analogs bearing this motif are known as quinacridones.
Contaminant Sources
  • FooDB Chemicals
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
5,12-dihydro-quino(2,3,b)Acridine-7,14-dioneHMDB
5,12-dihydro-quino(2,3-b)Acridine-7,14-dioneHMDB
5,12-dihydro-quino[2,3-b]Acridine-7,14-dioneHMDB
5,12-dihydroquino(2,3-b)Acridine-7,14-dioneHMDB
5,12-dihydroquino[2,3-b]Acridine-7,14-dioneHMDB
C.I. pigment violet 19HMDB
CI pigment red 122HMDB
CI pigment violet 19HMDB
Cinquasia b-RT 796DHMDB
Cinquasia redHMDB
Cinquasia red bHMDB
Cinquasia red yHMDB
Cinquasia red y-RT 759DHMDB
Cinquasia violetHMDB
Cinquasia violet RHMDB
Cinquasia violet R-RT 791DHMDB
Dark violetHMDB
e 3b RedHMDB
Fastogen super red BNHMDB
Fastogen super red yeHMDB
Hostaperm red e 3bHMDB
Hostaperm red e 5bHMDB
Hostaperm red e5bHMDB
Hostaperm red violet erHMDB
Hostaperm red violet er 02HMDB
Hostapern red violet erHMDB
Lin-trans-quinacridoneHMDB
Linear quinacridoneHMDB
Linear trans quinacridoneHMDB
Monastral redHMDB
Monastral red bHMDB
Monastral red yHMDB
Monastral violet 4RHMDB
Monastral violet RHMDB
Monastrol red yHMDB
Paliogen red BGHMDB
Permanent magentaHMDB
Permanent red e 3bHMDB
Permanent red e 5bHMDB
Permanent red e3bHMDB
Permanent red e5bHMDB
Pigment pink quinacridone SHMDB
Pigment quinacridone redHMDB
Pigment violet #19HMDB
Pigment violet 19HMDB
Pigment violet quinacridoneHMDB
PV Fast red e 3bHMDB
PV Fast red e 5bHMDB
PV Fast red e3bHMDB
PV Fast red e5bHMDB
PV-Fast red e3bHMDB
PV-Fast red e5bHMDB
QuinaccridoneHMDB
Quinacridone redHMDB
Quinacridone red MCHMDB
Quinacridone violetHMDB
Quinacridone violet MCHMDB
Red e 3bHMDB
Sunfast red 19HMDB
Sunfast violetHMDB
Chemical FormulaC20H12N2O2
Average Molecular Mass312.322 g/mol
Monoisotopic Mass312.090 g/mol
CAS Registry NumberP-01-0397
IUPAC Name5,7,12,14-tetrahydro-5,12-diazapentacene-7,14-dione
Traditional Namequinacridone
SMILESO=C1C2=CC=CC=C2NC2=CC3=C(NC4=CC=CC=C4C3=O)C=C12
InChI IdentifierInChI=1S/C20H12N2O2/c23-19-11-5-1-3-7-15(11)21-17-10-14-18(9-13(17)19)22-16-8-4-2-6-12(16)20(14)24/h1-10H,(H,21,23)(H,22,24)
InChI KeyNRCMAYZCPIVABH-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as pyridoacridines. Pyridoacridines are compounds containing a pyridoacridine ring system, which consists of a pyridine fused to an acridine.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassBenzoquinolines
Direct ParentPyridoacridines
Alternative Parents
Substituents
  • Pyridoacridine
  • Acridone
  • Dihydroquinolone
  • Dihydroquinoline
  • Pyridine
  • Benzenoid
  • Heteroaromatic compound
  • Vinylogous amide
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • 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 Solubility0.018 g/LALOGPS
logP4.39ALOGPS
logP6.43ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)17.13ChemAxon
pKa (Strongest Basic)-0.74ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area58.2 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity92.07 m³·mol⁻¹ChemAxon
Polarizability33.63 ųChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03e9-0194000000-c3705838c379848b83dcSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0019000000-8d2ddf0214382091e339Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0029000000-441886d117ba06487150Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-1190000000-9a4d9c0a994a3ccff8b5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0009000000-f65023a3c15edb31aaeaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0009000000-f65023a3c15edb31aaeaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03ec-0193000000-58ad309f99ad2466a5f2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0009000000-fc1bb764d88ba5a73eb5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0009000000-fc1bb764d88ba5a73eb5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-053r-0098000000-3b345bdc780553d4d7f0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0009000000-266027c70c0502b85c3fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0009000000-266027c70c0502b85c3fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dr-0098000000-28bd29693346d8cf53e2Spectrum
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 IDHMDB0034058
FooDB IDFDB012304
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkQuinacridone
Chemspider ID13369
ChEBI IDNot Available
PubChem Compound ID13976
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.