ContaminantDB: Quinmerac

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

Record Information

Version

1.0

Creation Date

2016-05-22 04:39:50 UTC

Update Date

2016-11-09 01:15:40 UTC

Accession Number

CHEM017807

Identification

Common Name

Quinmerac

Class

Small Molecule

Description

A quinolinemonocarboxylic acid that is quinoline-8-carboxylic acid carrying additional methyl and chloro substituents at positions 3 and 7 respectively. A residual herbicide used to control broad-leaved weeds on a range of crops including cereals, rape and beet.

Contaminant Sources

STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
7-Chloro-3-methyl-8-quinolinecarboxylic acid	ChEBI
BAS 518	ChEBI
7-Chloro-3-methyl-8-quinolinecarboxylate	Generator
7-chloro-3-Methylquinoline-8-carboxylate	Generator
7-chloro-3-Methyl-quinoline-8-carboxylic acid	MeSH
Quinmerac	MeSH

Chemical Formula

C₁₁H₈ClNO₂

Average Molecular Mass

221.640 g/mol

Monoisotopic Mass

221.024 g/mol

CAS Registry Number

90717-03-6

IUPAC Name

7-chloro-3-methylquinoline-8-carboxylic acid

Traditional Name

quinmerac

SMILES

CC1=CC2=C(N=C1)C(C(O)=O)=C(Cl)C=C2

InChI Identifier

InChI=1S/C11H8ClNO2/c1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6/h2-5H,1H3,(H,14,15)

InChI Key

ALZOLUNSQWINIR-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Quinoline carboxylic acids

Direct Parent

Quinoline carboxylic acids

Alternative Parents

Substituents

Quinoline-8-carboxylic acid
Haloquinoline
Chloroquinoline
1-carboxy-2-haloaromatic compound
Methylpyridine
Aryl chloride
Aryl halide
Benzenoid
Pyridine
Heteroaromatic compound
Vinylogous halide
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organochlorine compound (CHEBI:84199 )
quinolinemonocarboxylic acid (CHEBI:84199 )
Benzoic acid herbicides (C18891 )

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	0.14 g/L	ALOGPS
logP	2.07	ALOGPS
logP	2.68	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	3.63	ChemAxon
pKa (Strongest Basic)	2.43	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	50.19 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	57.08 m³·mol⁻¹	ChemAxon
Polarizability	21.53 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gk9-1950000000-67ffde51c2d0675823b3	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0udi-0690000000-989ee75547ed3d19730f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0udi-0090000000-c705e0d5c8e865f0a3a7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0udl-7950000000-742d9841fc572b95e076	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0f6y-9810000000-c96722a43f38838e18fb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0007-9800000000-53aac755f5ef6266a7c7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0udi-0090000000-bf5e1f9111386ab8a31f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0udi-0090000000-9a92099bcff86c958f11	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0006-0900000000-563e213539f941992d45	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 120V, Positive	splash10-0006-0900000000-24a96165b6a4672a5a0f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0f6x-0930000000-bb22a63ca473f31d5894	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0udi-0390000000-df2532f0ab22774b4657	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0udi-0690000000-85c6ea84db6fc882e7e2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0006-0910000000-dd0cdb2c9d0edf0c4f64	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0090000000-29502dc42206846fe48e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0fk9-0090000000-7a9002089d00164cf1ea	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-0006-0900000000-b8b2ecb3614e1e54b7c0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-0udi-0090000000-fb0a59dd89d60cce2662	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0udi-6980000000-a7101212e3ca35bbf30e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0udi-0090000000-3b6fb252fe07678e8cad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0090000000-2add430cf66cabd13679	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0190000000-fe49c9ac60609b369470	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0g6v-2930000000-d382a760362ce0974550	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00fr-0980000000-6788910b5c6a1a57f792	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0910000000-1b31bf0dcbf39b212ccb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-1900000000-a9169a2a64de677c2036	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

HMDB0257043

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

82847

ChEBI ID

84199

PubChem Compound ID

Not Available

Kegg Compound ID

C18891

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=11080318

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=11520869

3. https://www.ncbi.nlm.nih.gov/pubmed/?term=11871567

4. https://www.ncbi.nlm.nih.gov/pubmed/?term=25551708

Quinmerac (CHEM017807)

Structure for CHEM017807: Quinmerac