ContaminantDB: Dihydro quinacridone derivative (generic)

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:49:07 UTC

Update Date

2026-04-16 21:05:09 UTC

Accession Number

CHEM008620

Identification

Common Name

Dihydro quinacridone derivative (generic)

Class

Small Molecule

Description

Quinacridone 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 Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5,12-dihydro-quino(2,3,b)Acridine-7,14-dione	HMDB
5,12-dihydro-quino(2,3-b)Acridine-7,14-dione	HMDB
5,12-dihydro-quino[2,3-b]Acridine-7,14-dione	HMDB
5,12-dihydroquino(2,3-b)Acridine-7,14-dione	HMDB
5,12-dihydroquino[2,3-b]Acridine-7,14-dione	HMDB
C.I. pigment violet 19	HMDB
CI pigment red 122	HMDB
CI pigment violet 19	HMDB
Cinquasia b-RT 796D	HMDB
Cinquasia red	HMDB
Cinquasia red b	HMDB
Cinquasia red y	HMDB
Cinquasia red y-RT 759D	HMDB
Cinquasia violet	HMDB
Cinquasia violet R	HMDB
Cinquasia violet R-RT 791D	HMDB
Dark violet	HMDB
e 3b Red	HMDB
Fastogen super red BN	HMDB
Fastogen super red ye	HMDB
Hostaperm red e 3b	HMDB
Hostaperm red e 5b	HMDB
Hostaperm red e5b	HMDB
Hostaperm red violet er	HMDB
Hostaperm red violet er 02	HMDB
Hostapern red violet er	HMDB
Lin-trans-quinacridone	HMDB
Linear quinacridone	HMDB
Linear trans quinacridone	HMDB
Monastral red	HMDB
Monastral red b	HMDB
Monastral red y	HMDB
Monastral violet 4R	HMDB
Monastral violet R	HMDB
Monastrol red y	HMDB
Paliogen red BG	HMDB
Permanent magenta	HMDB
Permanent red e 3b	HMDB
Permanent red e 5b	HMDB
Permanent red e3b	HMDB
Permanent red e5b	HMDB
Pigment pink quinacridone S	HMDB
Pigment quinacridone red	HMDB
Pigment violet #19	HMDB
Pigment violet 19	HMDB
Pigment violet quinacridone	HMDB
PV Fast red e 3b	HMDB
PV Fast red e 5b	HMDB
PV Fast red e3b	HMDB
PV Fast red e5b	HMDB
PV-Fast red e3b	HMDB
PV-Fast red e5b	HMDB
Quinaccridone	HMDB
Quinacridone red	HMDB
Quinacridone red MC	HMDB
Quinacridone violet	HMDB
Quinacridone violet MC	HMDB
Red e 3b	HMDB
Sunfast red 19	HMDB
Sunfast violet	HMDB

Chemical Formula

C₂₀H₁₂N₂O₂

Average Molecular Mass

312.322 g/mol

Monoisotopic Mass

312.090 g/mol

CAS Registry Number

P-01-0397

IUPAC Name

5,7,12,14-tetrahydro-5,12-diazapentacene-7,14-dione

Traditional Name

quinacridone

SMILES

O=C1C2=CC=CC=C2NC2=CC3=C(NC4=CC=CC=C4C3=O)C=C12

InChI Identifier

InChI=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 Key

NRCMAYZCPIVABH-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Benzoquinolines

Direct Parent

Pyridoacridines

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 Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.018 g/L	ALOGPS
logP	4.39	ALOGPS
logP	6.43	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	17.13	ChemAxon
pKa (Strongest Basic)	-0.74	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.2 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	92.07 m³·mol⁻¹	ChemAxon
Polarizability	33.63 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-03e9-0194000000-c3705838c379848b83dc	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0019000000-8d2ddf0214382091e339	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0029000000-441886d117ba06487150	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-1190000000-9a4d9c0a994a3ccff8b5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0009000000-f65023a3c15edb31aaea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0009000000-f65023a3c15edb31aaea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03ec-0193000000-58ad309f99ad2466a5f2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0009000000-fc1bb764d88ba5a73eb5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0009000000-fc1bb764d88ba5a73eb5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-053r-0098000000-3b345bdc780553d4d7f0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0009000000-266027c70c0502b85c3f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0009000000-266027c70c0502b85c3f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03dr-0098000000-28bd29693346d8cf53e2	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0034058

FooDB ID

FDB012304

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Quinacridone

Chemspider ID

13369

ChEBI ID

Not Available

PubChem Compound ID

13976

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

Dihydro quinacridone derivative (generic) (CHEM008620)

Structure for CHEM008620: Dihydro quinacridone derivative (generic)