ContaminantDB: Quino[2,3-b]acridine-7,14-dione, 5,12-dihydro-2,9-dimethyl-

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:56:54 UTC

Update Date

2016-11-09 01:15:16 UTC

Accession Number

CHEM015674

Identification

Common Name

Quino[2,3-b]acridine-7,14-dione, 5,12-dihydro-2,9-dimethyl-

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Not Available

Chemical Formula

C₂₂H₁₆N₂O₂

Average Molecular Mass

340.382 g/mol

Monoisotopic Mass

340.121 g/mol

CAS Registry Number

980-26-7

IUPAC Name

2,9-dimethyl-5,7,12,14-tetrahydro-5,12-diazapentacene-7,14-dione

Traditional Name

2,9-dimethyl-5,12-dihydro-5,12-diazapentacene-7,14-dione

SMILES

CC1=CC2=C(NC3=CC4=C(NC5=C(C=C(C)C=C5)C4=O)C=C3C2=O)C=C1

InChI Identifier

InChI=1S/C22H16N2O2/c1-11-3-5-17-13(7-11)21(25)15-9-20-16(10-19(15)23-17)22(26)14-8-12(2)4-6-18(14)24-20/h3-10H,1-2H3,(H,23,25)(H,24,26)

InChI Key

TXWSZJSDZKWQAU-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	0.014 g/L	ALOGPS
logP	4.59	ALOGPS
logP	7.45	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	17.5	ChemAxon
pKa (Strongest Basic)	-0.3	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	102.15 m³·mol⁻¹	ChemAxon
Polarizability	38.46 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0009000000-133c4712504a5c76928d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0009000000-5f3672581d045cba74f2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-2049000000-1dcd5bdc68a725602a37	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0009000000-725b021aa8977a299992	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0009000000-5ef3437a7cc19244ad22	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05g1-0069000000-3c55f1a9f18443aa272a	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

Not Available

FooDB ID

Not Available

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

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

70423

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Quino[2,3-b]acridine-7,14-dione, 5,12-dihydro-2,9-dimethyl- (CHEM015674)

Structure for CHEM015674: Quino[2,3-b]acridine-7,14-dione, 5,12-dihydro-2,9-dimethyl-