ContaminantDB: Nequinate

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:34:33 UTC

Update Date

2016-11-09 01:16:05 UTC

Accession Number

CHEM019851

Identification

Common Name

Nequinate

Class

Small Molecule

Description

Nequinate is an antiprotozoan used as a coccidiostat for poultry and rabbits. Nequinate belongs to the family of Hydroquinolones. These are compounds containing an hydrogenated quinoline bearing a ketone group.

Contaminant Sources

FooDB Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Nequinic acid	Generator
Methyl benzoquate	HMDB
Neoquate	HMDB
AY-20385ici-55052nequinate	HMDB
Methyl benzoquic acid	HMDB
Neoquic acid	HMDB
AY-20385ici-55052nequinic acid	HMDB
AY 20385	HMDB
Methyl 6-butyl-1,4-dihydro-4-oxo-7-(phenylmethoxy)-3-quinolinecarboxylate, 9ci	HMDB
Methyl 7-(benzyloxy)-6-butyl-1,4-dihydro-4-oxo-3-quinolinecarboxylate, 8ci	HMDB
Methyl benzoquate, ban	HMDB
Nequinato	HMDB
Nequinatum	HMDB
Statyl	HMDB
Methylbenzoquate	HMDB
Methyl 7-(benzyloxy)-6-butyl-1,4-dihydro-4-oxo-3-quinolinecarboxylate	HMDB

Chemical Formula

C₂₂H₂₃NO₄

Average Molecular Mass

365.422 g/mol

Monoisotopic Mass

365.163 g/mol

CAS Registry Number

13997-19-8

IUPAC Name

methyl 7-(benzyloxy)-6-butyl-4-oxo-1,4-dihydroquinoline-3-carboxylate

Traditional Name

nequinate

SMILES

CCCCC1=CC2=C(NC=C(C(=O)OC)C2=O)C=C1OCC1=CC=CC=C1

InChI Identifier

InChI=1S/C22H23NO4/c1-3-4-10-16-11-17-19(23-13-18(21(17)24)22(25)26-2)12-20(16)27-14-15-8-6-5-7-9-15/h5-9,11-13H,3-4,10,14H2,1-2H3,(H,23,24)

InChI Key

NNOPDLNHPOLRRE-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
Monocyclic benzene moiety
Benzenoid
Pyridine
Heteroaromatic compound
Vinylogous amide
Methyl ester
Carboxylic acid ester
Carboxylic acid derivative
Azacycle
Ether
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organonitrogen compound
Organooxygen 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	0.00076 g/L	ALOGPS
logP	4.34	ALOGPS
logP	5.33	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	6.15	ChemAxon
pKa (Strongest Basic)	-1.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.63 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	105.78 m³·mol⁻¹	ChemAxon
Polarizability	41.02 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9026000000-e1ea082463dac513c2b8	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-1009000000-7d1416127f7d953a1799	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052f-9028000000-10c2406f1c0aec7e026b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9110000000-5021f3cbdaa1afbdad9d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0019000000-d62b7a636ef0b9e518f4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-2069000000-f8fda0433a437e68994b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01t9-9470000000-cc0fa9d968ee293dd882	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00lr-0009000000-56480aae50958fb38b57	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000x-1096000000-e33911d4fef61076c21c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-8091000000-78a09f01b56924a5b2f8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0009000000-660cf20adba96da07e2f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-1093000000-0209e9594e938a33f3c1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-0090000000-faf1ce829a75b66df84c	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

DB11433

HMDB ID

HMDB0031754

FooDB ID

FDB008423

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

24579

ChEBI ID

Not Available

PubChem Compound ID

26383

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

Nequinate (CHEM019851)

Structure for CHEM019851: Nequinate