ContaminantDB: 1H-Indene-1,3(2H)-dione, 2-(4-bromo-3-hydroxy-2-quinolinyl)-

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:57:46 UTC

Update Date

2026-04-16 21:00:41 UTC

Accession Number

CHEM009072

Identification

Common Name

1H-Indene-1,3(2H)-dione, 2-(4-bromo-3-hydroxy-2-quinolinyl)-

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₈H₁₀BrNO₃

Average Molecular Mass

368.186 g/mol

Monoisotopic Mass

366.984 g/mol

CAS Registry Number

10319-14-9

IUPAC Name

2-(4-bromo-3-hydroxyquinolin-2-yl)-2,3-dihydro-1H-indene-1,3-dione

Traditional Name

2-(4-bromo-3-hydroxyquinolin-2-yl)-2H-indene-1,3-dione

SMILES

OC1=C(Br)C2=CC=CC=C2N=C1C1C(=O)C2=CC=CC=C2C1=O

InChI Identifier

InChI=1S/C18H10BrNO3/c19-14-11-7-3-4-8-12(11)20-15(18(14)23)13-16(21)9-5-1-2-6-10(9)17(13)22/h1-8,13,23H

InChI Key

DVBLPJWQXDCAKU-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
Hydroxyquinoline
Haloquinoline
Quinoline
Aryl alkyl ketone
Aryl ketone
Hydroxypyridine
1,3-diketone
Aryl bromide
Aryl halide
1,3-dicarbonyl compound
Pyridine
Heteroaromatic compound
Ketone
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organobromide
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	0.022 g/L	ALOGPS
logP	4.92	ALOGPS
logP	3.09	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	1.62	ChemAxon
pKa (Strongest Basic)	3.32	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	67.26 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	88.39 m³·mol⁻¹	ChemAxon
Polarizability	32.9 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-014i-0009000000-0143ea0c13105fece6ac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0139000000-1b133c879b0b003616af	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000j-2395000000-e3f39b235f53ea747485	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0009000000-b835e6fef868c1e1cb9b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0029000000-9a4a089d639d86a286a4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0lz0-1792000000-02240b11d6d99f7594e5	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

25152

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-Indene-1,3(2H)-dione, 2-(4-bromo-3-hydroxy-2-quinolinyl)- (CHEM009072)

Structure for CHEM009072: 1H-Indene-1,3(2H)-dione, 2-(4-bromo-3-hydroxy-2-quinolinyl)-