ContaminantDB: Dithiopyr

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (18)XML

Record Information

Version

1.0

Creation Date

2014-08-29 06:51:42 UTC

Update Date

2026-05-14 19:49:19 UTC

Accession Number

CHEM003459

Identification

Common Name

Dithiopyr

Class

Small Molecule

Description

Dithiopyr is a chemical used as a pre-emergent herbicide used to prevent crabgrass seeds from sprouting in the spring. Dithiopyr may alter microtubule polymerization and stability by interacting with microtubule associated proteins and/or microtubule organizing centers rather than interaction directly with tubulin.

Contaminant Sources

My Exposome Chemicals
STOFF IDENT Compounds
T3DB toxins
ToxCast & Tox21 Chemicals

Contaminant Type

Ester
Ether
Herbicide
Household Toxin
Organic Compound
Organofluoride
Pesticide
Synthetic Compound

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₅H₁₆F₅NO₂S₂

Average Molecular Mass

401.415 g/mol

Monoisotopic Mass

401.054 g/mol

CAS Registry Number

97886-45-8

IUPAC Name

[2-(difluoromethyl)-4-(2-methylpropyl)-5-[(methylsulfanyl)carbonyl]-6-(trifluoromethyl)pyridin-3-yl](methylsulfanyl)methanone

Traditional Name

dithiopyr

SMILES

CSC(=O)C1=C(CC(C)C)C(C(=O)SC)=C(N=C1C(F)F)C(F)(F)F

InChI Identifier

InChI=1S/C15H16F5NO2S2/c1-6(2)5-7-8(13(22)24-3)10(12(16)17)21-11(15(18,19)20)9(7)14(23)25-4/h6,12H,5H2,1-4H3

InChI Key

YUBJPYNSGLJZPQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Pyridinecarboxylic acids and derivatives

Direct Parent

Pyridinecarboxylic acids and derivatives

Alternative Parents

Substituents

Pyridine carboxylic acid or derivatives
Heteroaromatic compound
Thiocarboxylic acid ester
Carbothioic s-ester
Carboxylic acid derivative
Thiocarboxylic acid or derivatives
Sulfenyl compound
Azacycle
Organic oxygen compound
Alkyl halide
Organic nitrogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Organopnictogen compound
Alkyl fluoride
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

organofluorine compound (CHEBI:81987 )
thioester (CHEBI:81987 )
pyridines (CHEBI:81987 )
Pyridine herbicides (C18826 )

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	0.0084 g/L	ALOGPS
logP	3.74	ALOGPS
logP	5.77	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	47.03 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	89.67 m³·mol⁻¹	ChemAxon
Polarizability	34.65 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0009700000-408df4aecad29ef0c335	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0zfr-2009100000-e918f720fb4ca734bae9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01ta-4049000000-3349a9b3bcaadd99aa26	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udj-6009500000-437c36e80bd37469ded6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0uea-3009100000-4a1763273cfdf3ba65ee	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9006000000-53723b12b9ac826e30f6	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	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

Not Available

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

Dithiopyr

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

91757

Kegg Compound ID

C18826

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Dithiopyr (CHEM003459)

Structure for CHEM003459: Dithiopyr