ContaminantDB: Broquinaldol

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:35:38 UTC

Update Date

2016-11-09 01:15:53 UTC

Accession Number

CHEM018855

Identification

Common Name

Broquinaldol

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₀H₇Br₂NO

Average Molecular Mass

316.980 g/mol

Monoisotopic Mass

314.889 g/mol

CAS Registry Number

15599-52-7

IUPAC Name

5,7-dibromo-2-methylquinolin-8-ol

Traditional Name

5,7-dibromo-2-methylquinolin-8-ol

SMILES

CC1=NC2=C(C=C1)C(Br)=CC(Br)=C2O

InChI Identifier

InChI=1S/C10H7Br2NO/c1-5-2-3-6-7(11)4-8(12)10(14)9(6)13-5/h2-4,14H,1H3

InChI Key

BNACJQWJZKPAPV-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as haloquinolines. Haloquinolines are compounds containing a quinoline moiety, which is substituted at one or more ring positions by n halogen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Haloquinolines

Direct Parent

Haloquinolines

Alternative Parents

Substituents

8-hydroxyquinoline
Haloquinoline
2-bromophenol
4-bromophenol
Methylpyridine
Aryl bromide
Aryl halide
Pyridine
Benzenoid
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organobromide
Organohalogen compound
Organopnictogen compound
Hydrocarbon derivative
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	0.04 g/L	ALOGPS
logP	4.03	ALOGPS
logP	3.5	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	7.16	ChemAxon
pKa (Strongest Basic)	3.91	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	33.12 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	61.8 m³·mol⁻¹	ChemAxon
Polarizability	24.02 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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-0009000000-6e8ae8693069d04955ec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0019000000-a2b91728332ab2017d3e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0090000000-8a3be547de3a53af59f7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0009000000-c41e00b85d5f8ef17a64	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0019000000-6f42fe3cc2b4da1ffbc8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-0090000000-2663859e525690802f6e	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

65620

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

Broquinaldol (CHEM018855)

Structure for CHEM018855: Broquinaldol