ContaminantDB: Decoquinate

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:00:00 UTC

Update Date

2016-11-09 01:15:58 UTC

Accession Number

CHEM019302

Identification

Common Name

Decoquinate

Class

Small Molecule

Description

Decoquinate is used in veterinary to delay the growth and reproduction of coccidian parasites.

Contaminant Sources

Suspected Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Deccox	Kegg
Decoquinic acid	Generator
Ethyl 6-decoxy-7-ethoxy-4-oxo-1H-quinoline-3-carboxylic acid	Generator
Ethyl-6-(decycloxy)-7-ethoxy-4-hydroxy-3-quinolinecarboxylate	MeSH
Decoquinate	MeSH

Chemical Formula

C₂₄H₃₅NO₅

Average Molecular Mass

417.546 g/mol

Monoisotopic Mass

417.252 g/mol

CAS Registry Number

18507-89-6

IUPAC Name

ethyl 6-(decyloxy)-7-ethoxy-4-oxo-1,4-dihydroquinoline-3-carboxylate

Traditional Name

decoquinate

SMILES

CCCCCCCCCCOC1=C(OCC)C=C2NC=C(C(=O)OCC)C(=O)C2=C1

InChI Identifier

InChI=1S/C24H35NO5/c1-4-7-8-9-10-11-12-13-14-30-21-15-18-20(16-22(21)28-5-2)25-17-19(23(18)26)24(27)29-6-3/h15-17H,4-14H2,1-3H3,(H,25,26)

InChI Key

JHAYEQICABJSTP-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Quinolones and derivatives

Direct Parent

Hydroquinolones

Alternative Parents

Substituents

Dihydroquinolone
Dihydroquinoline
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Alkyl aryl ether
Benzenoid
Pyridine
Heteroaromatic compound
Vinylogous amide
Carboxylic acid ester
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Azacycle
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Organonitrogen compound
Organooxygen 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	0.00068 g/L	ALOGPS
logP	6	ALOGPS
logP	6.31	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	5.95	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	73.86 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	119.77 m³·mol⁻¹	ChemAxon
Polarizability	49.91 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	0	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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00au-6149000000-9af727e5dff1d30d51c0	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-014i-0000900000-e690de8d862bdf40b493	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-014i-0002900000-3ad58466cd454b2e1d0c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0006-0009000000-0846e63f39c3c6204b34	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0fdo-0089000000-1baac28022fb5acb9848	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0uk9-0090000000-d1bcad88017e40714acc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-0uk9-0090000000-329f680ad2dfed5de8c7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-0uk9-0090000000-c8bef071eb2a2a446dd4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-0uk9-0090000000-56ec656ac7e9f160ceda	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000900000-fdbd4e51f2d042ce54e4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0002900000-7eda9f1e3289f5ac0833	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0fdo-0089000000-4bd852688f26f443283a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0006-0009000000-05d7056ebf8ab7214846	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014l-0216900000-594da60522c7918391f0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-4639300000-1d6c9f1e606790d5acc2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-8972000000-c173f2974f2fa41ab649	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-1157900000-dd0f25b1506d4caecdae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fr6-0169100000-da5d7ea25a6c7668a62d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0uds-0391000000-07fc573a06ce36e30ab9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000900000-aef0f9a66a00d03fec91	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01b9-1029500000-62d817052f61e396ef9b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-053v-9042100000-9e293dfe5410268e03db	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01b9-0028900000-1f9ee84acfd1d4b44d40	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0033900000-7564e2eec37f22ce6599	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-1090000000-81099e9d5e0dcf377da9	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

DB11394

HMDB ID

HMDB0250922

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

Decoquinate

Chemspider ID

27081

ChEBI ID

Not Available

PubChem Compound ID

29112

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

Decoquinate (CHEM019302)

Structure for CHEM019302: Decoquinate