ContaminantDB: 1H-Isoindole-1,3(2H)-dione, 4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-2,3-dihydro-1,3-dioxo-1H-inden-2-yl)-8-quinolinyl]-

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:42:37 UTC

Update Date

2016-11-09 01:14:26 UTC

Accession Number

CHEM011657

Identification

Common Name

1H-Isoindole-1,3(2H)-dione, 4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-2,3-dihydro-1,3-dioxo-1H-inden-2-yl)-8-quinolinyl]-

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

C₂₆H₆Cl₈N₂O₄

Average Molecular Mass

693.940 g/mol

Monoisotopic Mass

689.784 g/mol

CAS Registry Number

30125-47-4

IUPAC Name

4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-1,3-dioxo-2,3-dihydro-1H-inden-2-yl)quinolin-8-yl]-2,3-dihydro-1H-isoindole-1,3-dione

Traditional Name

4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-1,3-dioxo-2H-inden-2-yl)quinolin-8-yl]isoindole-1,3-dione

SMILES

ClC1=C(Cl)C(Cl)=C(Cl)C2=C1C(=O)C(C2=O)C1=NC2=C(C=CC=C2N2C(=O)C3=C(C2=O)C(Cl)=C(Cl)C(Cl)=C3Cl)C=C1

InChI Identifier

InChI=1S/C26H6Cl8N2O4/c27-14-10-11(15(28)19(32)18(14)31)24(38)9(23(10)37)7-5-4-6-2-1-3-8(22(6)35-7)36-25(39)12-13(26(36)40)17(30)21(34)20(33)16(12)29/h1-5,9H

InChI Key

ZEHOVWPIGREOPO-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.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Indanedione
Phthalimide
Isoindolone
Quinoline
Isoindoline
Isoindole
Isoindole or derivatives
Aryl ketone
Aryl alkyl ketone
1,3-diketone
Aryl chloride
Aryl halide
Carboxylic acid imide, n-substituted
Pyridine
1,3-dicarbonyl compound
Vinylogous halide
Carboxylic acid imide
Heteroaromatic compound
Ketone
Carboxylic acid derivative
Organoheterocyclic compound
Azacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organohalogen compound
Organochloride
Organonitrogen 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	5.7e-06 g/L	ALOGPS
logP	7.3	ALOGPS
logP	3.86	ChemAxon
logS	-8.1	ALOGPS
pKa (Strongest Acidic)	-4.9	ChemAxon
pKa (Strongest Basic)	8.26	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	84.41 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	155.15 m³·mol⁻¹	ChemAxon
Polarizability	61.23 Å³	ChemAxon
Number of Rings	6	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	splash10-0006-0000009000-be7e1705fb6d59f7ea19	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0000409000-72598c243f753a6a18c3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05gi-0307902000-4c0a9a7934336ecc47dc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0000009000-559157c4e6f7dbbbf1b2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0000009000-b16b2efb810b7d7c397a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052b-0040900000-12da58bc42c0d8d9346a	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

5463973

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

1H-Isoindole-1,3(2H)-dione, 4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-2,3-dihydro-1,3-dioxo-1H-inden-2-yl)-8-quinolinyl]- (CHEM011657)

Structure for CHEM011657: 1H-Isoindole-1,3(2H)-dione, 4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-2,3-dihydro-1,3-dioxo-1H-inden-2-yl)-8-quinolinyl]-