ContaminantDB: dichloro-5,12-dihydroquino[2,3-b]acridine-7,14-dione

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

Record Information

Version

1.0

Creation Date

2016-06-03 13:43:55 UTC

Update Date

2016-11-09 01:23:25 UTC

Accession Number

CHEM045827

Identification

Common Name

dichloro-5,12-dihydroquino[2,3-b]acridine-7,14-dione

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Not Available

Chemical Formula

C₂₀H₁₀Cl₂N₂O₂

Average Molecular Mass

381.210 g/mol

Monoisotopic Mass

380.012 g/mol

CAS Registry Number

38720-66-0

IUPAC Name

6,13-dichloro-5,7,12,14-tetrahydro-5,12-diazapentacene-7,14-dione

Traditional Name

6,13-dichloro-5,12-dihydro-5,12-diazapentacene-7,14-dione

SMILES

ClC1=C2NC3=CC=CC=C3C(=O)C2=C(Cl)C2=C1C(=O)C1=CC=CC=C1N2

InChI Identifier

InChI=1S/C20H10Cl2N2O2/c21-15-13-17(23-11-7-3-1-5-9(11)19(13)25)16(22)14-18(15)24-12-8-4-2-6-10(12)20(14)26/h1-8H,(H,23,25)(H,24,26)

InChI Key

UFLLEPHODSEMJD-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
Haloquinoline
Dihydroquinolone
Chloroquinoline
Dihydroquinoline
Aryl chloride
Aryl halide
Benzenoid
Pyridine
Heteroaromatic compound
Vinylogous amide
Vinylogous halide
Azacycle
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Hydrocarbon derivative
Organic oxide
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	0.0025 g/L	ALOGPS
logP	5.28	ALOGPS
logP	7.63	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	15.13	ChemAxon
pKa (Strongest Basic)	-4.3	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	101.68 m³·mol⁻¹	ChemAxon
Polarizability	37.84 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	splash10-001i-0009000000-9f98c30ae7575265619d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0009000000-baa91b2a40970e23e95c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gwk-3009000000-8804c90321aa3c010a98	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0009000000-598100f216f11e7015a3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0009000000-7d9a5a75e583d90907d5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fb9-0009000000-e623b7a24a2a7703cf6b	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

56842367

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

dichloro-5,12-dihydroquino[2,3-b]acridine-7,14-dione (CHEM045827)

Structure for CHEM045827: dichloro-5,12-dihydroquino[2,3-b]acridine-7,14-dione