ContaminantDB: Thiazopyr

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (12)XML

Record Information

Version

1.0

Creation Date

2013-04-25 07:56:55 UTC

Update Date

2026-03-26 18:33:33 UTC

Accession Number

CHEM002894

Identification

Common Name

Thiazopyr

Class

Small Molecule

Description

Thiazopyr is a herbicide used in the pre-emergent control of broadleaf weeds (chickweed, Lambsquarters, pigweed, etc.) and annual grasses (crabgrass, foxtail, itchgrass, etc.). It is commonly used in citrus (orange and grapefruit) orchards as well as sugar cane and pineapple farms. It is slightly toxic by acute oral and inhalation exposure and practically nontoxic by acute dermal exposure. It is considered to be moderately irritating to the skin and substantially irritating to the eye. There was no evidence of carcinogenic effects in an 18-month chronic/oncogenicity study in mice at dose levels up to and including 800 ppm (216 mg/kg/day).

Contaminant Sources

FooDB Chemicals
My Exposome Chemicals
T3DB toxins
ToxCast & Tox21 Chemicals

Contaminant Type

Ester
Ether
Food Toxin
Herbicide
Lachrymator
Metabolite
Organic Compound
Organofluoride
Pesticide
Synthetic Compound

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Mandate	HMDB
Methyl 2-(difluoromethyl)-5-(4,5-dihydro-2-thiazolyl)-4-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinecarboxylate	HMDB
MON 13200	HMDB
RH 123652	HMDB
Thiazophyr	HMDB
Thiazopyr, ansi, bsi	HMDB
Visor	HMDB
Thiazopyr	HMDB, MeSH
Methyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid	Generator

Chemical Formula

C₁₆H₁₇F₅N₂O₂S

Average Molecular Mass

396.375 g/mol

Monoisotopic Mass

396.093 g/mol

CAS Registry Number

117718-60-2

IUPAC Name

methyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate

Traditional Name

thiazopyr

SMILES

COC(=O)C1=C(N=C(C(C2=NCCS2)=C1CC(C)C)C(F)(F)F)C(F)F

InChI Identifier

InChI=1S/C16H17F5N2O2S/c1-7(2)6-8-9(15(24)25-3)11(13(17)18)23-12(16(19,20)21)10(8)14-22-4-5-26-14/h7,13H,4-6H2,1-3H3

InChI Key

YIJZJEYQBAAWRJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Pyridinecarboxylic acids and derivatives

Direct Parent

Pyridinecarboxylic acids

Alternative Parents

Substituents

Pyridine carboxylic acid
Imidothiolactone
Meta-thiazoline
Methyl ester
Heteroaromatic compound
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Azacycle
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Alkyl halide
Organic oxide
Alkyl fluoride
Hydrocarbon derivative
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

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	77 - 79°C
Boiling Point	Not Available
Solubility	0.0025 mg/mL at 20°C

Predicted Properties

Property	Value	Source
Water Solubility	0.031 g/L	ALOGPS
logP	4.15	ALOGPS
logP	4.62	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Basic)	3.05	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	51.55 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	88.56 m³·mol⁻¹	ChemAxon
Polarizability	34.16 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	splash10-0umu-3009000000-c8a2996b45b105e30753	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-QFT , positive	splash10-0002-0009000000-c62884b83857e5b59074	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-000i-1069000000-9b8d78362936aaa85e89	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0wp0-1096000000-cfc83b8c1f42ad2d3b96	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0h00-1192000000-c0c0828e6665fd6dd978	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0203-1290000000-0fed23625ce8f10e72c5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0009000000-8a7c5979f7c4c4a2a76d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052k-2009000000-82a722d7963b5b8dc2de	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9083000000-4db785df719d6d11a3d0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0gba-0009000000-c02273b7051c2e9434a3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-056s-4009000000-109a69c08ba8c5096d68	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ac3-7049000000-e29c6b746bf953a97af2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0009000000-585252ac78a93c21676a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01ot-0009000000-4b579977e57fb759f692	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-1049000000-e19ad7180a6b18e10f1c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0009000000-cf32d5b6cdd378bc3d85	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0019000000-7542e7cbc53a7252fd55	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000t-0159000000-d56a3c8694bdf172030b	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)

No indication of carcinogenicity to humans (not listed by IARC).

Uses/Sources

This is a man-made compound that is used as a pesticide.

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

HMDB0037058

FooDB ID

FDB016041

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

82873

ChEBI ID

Not Available

PubChem Compound ID

91776

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.

Thiazopyr (CHEM002894)

Structure for CHEM002894: Thiazopyr