ContaminantDB: Quinclorac

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (1)XML

Record Information

Version

1.0

Creation Date

2013-04-25 07:56:54 UTC

Update Date

2016-11-09 01:08:59 UTC

Accession Number

CHEM002879

Identification

Common Name

Quinclorac

Class

Small Molecule

Description

Quinclorac is a selective herbicide used primarily to control weeds in rice crops, but is also used on other agricultural crops and is found in some household herbicides for lawn use.

Contaminant Sources

STOFF IDENT Compounds
T3DB toxins
ToxCast & Tox21 Chemicals

Contaminant Type

Ester
Herbicide
Household Toxin
Organic Compound
Organochloride
Pesticide
Synthetic Compound

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,7-Dichloro-8-quinolinecarboxylic acid	ChEBI
3,7-Dichloro-8-quinolinecarboxylate	Generator
3,7-Dichloroquinoline carboxylic acid	MeSH

Chemical Formula

C₁₀H₅Cl₂NO₂

Average Molecular Mass

242.058 g/mol

Monoisotopic Mass

240.970 g/mol

CAS Registry Number

84087-01-4

IUPAC Name

3,7-dichloroquinoline-8-carboxylic acid

Traditional Name

quinclorac

SMILES

OC(=O)C1=C2N=CC(Cl)=CC2=CC=C1Cl

InChI Identifier

InChI=1S/C10H5Cl2NO2/c11-6-3-5-1-2-7(12)8(10(14)15)9(5)13-4-6/h1-4H,(H,14,15)

InChI Key

FFSSWMQPCJRCRV-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
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

quinolines (CHEBI:81974 )
Benzoic acid herbicides (C18806 )

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Membrane

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

Solid

Appearance

White powder.

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.075 g/L	ALOGPS
logP	1.71	ALOGPS
logP	2.56	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	-0.25	ChemAxon
pKa (Strongest Basic)	2.36	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	56.85 m³·mol⁻¹	ChemAxon
Polarizability	21.66 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	splash10-007p-2980000000-a1353fc026d6d86d10aa	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 - 90V, Positive	splash10-03di-0910000000-ce65a8e62a4e349b8e62	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-03di-0960000000-2a4602c70b10c8f89268	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-00dl-0190000000-74d4db6de5f244c78d62	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-00dl-0290000000-78c0f5f267fef92cb5c3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-022c-0290000000-a0356adf270653e5ae74	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-00dl-0090000000-4c9b88c09155e16e17ca	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-00dl-0290000000-c1643a54f9a1375dfc81	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0090000000-dc8b4ca4a849028f9a21	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0190000000-ce0628d1bd78cbc5bd2d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000g-1960000000-2900e67a758470ae470e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000j-0980000000-c57d62f6d36fe23dd5f0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0910000000-5ce430f5f2d0137d1dec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-0900000000-9d7f86f3a2a5f38aa940	Spectrum