ContaminantDB: Quinocide

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:17:58 UTC

Update Date

2016-11-09 01:15:49 UTC

Accession Number

CHEM018507

Identification

Common Name

Quinocide

Class

Small Molecule

Description

Not Available

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Quinocide monohydrochloride	MeSH
8-(4-aminopentylamino)-6-Methoxyquinoline	MeSH

Chemical Formula

C₁₅H₂₁N₃O

Average Molecular Mass

259.353 g/mol

Monoisotopic Mass

259.168 g/mol

CAS Registry Number

525-61-1

IUPAC Name

N1-(6-methoxyquinolin-8-yl)pentane-1,4-diamine

Traditional Name

N1-(6-methoxyquinolin-8-yl)pentane-1,4-diamine

SMILES

COC1=CC(NCCCC(C)N)=C2N=CC=CC2=C1

InChI Identifier

InChI=1S/C15H21N3O/c1-11(16)5-3-7-17-14-10-13(19-2)9-12-6-4-8-18-15(12)14/h4,6,8-11,17H,3,5,7,16H2,1-2H3

InChI Key

NBAFIBBHADOTMU-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as aminoquinolines and derivatives. These are organic compounds containing an amino group attached to a quinoline ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Aminoquinolines and derivatives

Direct Parent

Aminoquinolines and derivatives

Alternative Parents

Substituents

Aminoquinoline
Methoxyaniline
Anisole
Alkyl aryl ether
Secondary aliphatic/aromatic amine
Pyridine
Benzenoid
Heteroaromatic compound
Ether
Azacycle
Secondary amine
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Amine
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	0.059 g/L	ALOGPS
logP	2.91	ALOGPS
logP	1.64	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	17.88	ChemAxon
pKa (Strongest Basic)	10.43	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	60.17 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	78.51 m³·mol⁻¹	ChemAxon
Polarizability	30.36 Å³	ChemAxon
Number of Rings	2	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	splash10-03dl-1090000000-a1d4547da37745f5bbde	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-02tl-9270000000-434143a4ce2fa1d334f1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014u-9310000000-d193d58bec67bd0052d0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0190000000-e70eb404b3ebfebca41e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-1490000000-26e7b319a6b458ec9b6d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006x-1910000000-e154586b1c55d14bfd7a	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

68928

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

Quinocide (CHEM018507)

Structure for CHEM018507: Quinocide