ContaminantDB: 8-Quinolinol

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:19:41 UTC

Update Date

2016-11-09 01:14:10 UTC

Accession Number

CHEM010278

Identification

Common Name

8-Quinolinol

Class

Small Molecule

Description

A monohydroxyquinoline that is quinoline substituted by a hydroxy group at position 8. Its fungicidal properties are used for the control of grey mould on vines and tomatoes.

Contaminant Sources

HPV EPA Chemicals
IARC Carcinogens Group 3
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
1-Azanaphthalene-8-ol	ChEBI
8-Chinolinol	ChEBI
8-Hydroxy-chinolin	ChEBI
8-Hydroxyquinoline	ChEBI
8-OQ	ChEBI
8-Quinol	ChEBI
8-Quinolinol	ChEBI
8 Quinolinol	MeSH
8 Hydroxyquinoline sulfate	MeSH
Oxine	MeSH
Oxyquinoline potassium sulfate (2:1)	MeSH
Bioquin	MeSH
Sulfate, oxyquinoline	MeSH
Khinozol	MeSH
8-Oxyquinoline	MeSH
Superol	MeSH
Chinosol	MeSH
8-Hydroxyquinoline sulfate	MeSH
Oxyquinol	MeSH
8 Hydroxyquinoline	MeSH
Quinosol	MeSH
Leioderm	MeSH
Oxyquinoline sulfate	MeSH
Sulfate, 8-hydroxyquinoline	MeSH
8 Oxyquinoline	MeSH
Oxyquinoline	ChEBI
Tendem brand OF oxyquinoline sulfate	MeSH
Chinosol brand OF oxyquinoline potassium sulfate (2:1)	MeSH
Riemser brand OF oxyquinoline sulfate	MeSH

Chemical Formula

C₉H₇NO

Average Molecular Mass

145.158 g/mol

Monoisotopic Mass

145.053 g/mol

CAS Registry Number

148-24-3

IUPAC Name

quinolin-8-ol

Traditional Name

8 hydroxyquinoline

SMILES

OC1=CC=CC2=C1N=CC=C2

InChI Identifier

InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H

InChI Key

MCJGNVYPOGVAJF-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 8-hydroxyquinolines. 8-hydroxyquinolines are compounds containing a quinoline moiety, which carries a hydroxy group at the 8-position. Quinoline consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

8-hydroxyquinolines

Direct Parent

8-hydroxyquinolines

Alternative Parents

Substituents

8-hydroxyquinoline
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Pyridine
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

monohydroxyquinoline (CHEBI:48981 )
a small molecule (8-HYDROXYQUINOLINE )

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	4.18 g/L	ALOGPS
logP	1.91	ALOGPS
logP	1.83	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	9.36	ChemAxon
pKa (Strongest Basic)	4.83	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	41.96 m³·mol⁻¹	ChemAxon
Polarizability	14.87 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00kb-4900000000-dbee61b764231929582e	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00kb-8900000000-9f44d33e560065cf0670	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kb-1900000000-96b2c0c0581fb370e413	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-014i-0900000000-98366904cdd9ed4a8caa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-bfd99e94a278d100e421	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0900000000-1da96ca298de1d1abdcc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ftb-6900000000-e10d76bae4a5d148b57e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-4e8fb7810ae0924e5fc0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0900000000-5985e123e731604a2e0c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-1900000000-0dcb0d6feae8a8fc68fb	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-00kb-6900000000-884423812367e06a25fa	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum