ContaminantDB: Diclosulam

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (7)XML

Record Information

Version

1.0

Creation Date

2013-04-25 07:56:51 UTC

Update Date

2026-03-27 00:20:30 UTC

Accession Number

CHEM002786

Identification

Common Name

Diclosulam

Class

Small Molecule

Description

Diclosulam is a herbicide. It is primarily used for control of annual and certain perennial broadleaf weeds when applied as soil, foliar, or burndown treatments in crops such as sugar cane, peanuts and soybeans, as well as forestry applications. Diclosulam technical is very highly toxic to aquatic organisms on an acute basis. It is practically nontoxic to birds, mammals, insects, earthworms, fish and aquatic invertebrates.

Contaminant Sources

STOFF IDENT Compounds
T3DB toxins
ToxCast & Tox21 Chemicals

Contaminant Type

Amide
Ether
Herbicide
Organic Compound
Organochloride
Organofluoride
Pesticide
Synthetic Compound

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
StrongArm	MeSH
N-(2,6-Dichlorophenyl)-5-ethoxy-7-fluoro(1,2,4)triazolo(1,5-c)pyrimidine-2-sulfonamide	MeSH

Chemical Formula

C₁₃H₁₀Cl₂FN₅O₃S

Average Molecular Mass

406.220 g/mol

Monoisotopic Mass

404.987 g/mol

CAS Registry Number

145701-21-9

IUPAC Name

N-(2,6-dichlorophenyl)-5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide

Traditional Name

N-(2,6-dichlorophenyl)-5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide

SMILES

CCOC1=NC(F)=CC2=NC(=NN12)S(=O)(=O)NC1=C(Cl)C=CC=C1Cl

InChI Identifier

InChI=1S/C13H10Cl2FN5O3S/c1-2-24-13-17-9(16)6-10-18-12(19-21(10)13)25(22,23)20-11-7(14)4-3-5-8(11)15/h3-6,20H,2H2,1H3

InChI Key

QNXAVFXEJCPCJO-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Sulfanilides

Direct Parent

Sulfanilides

Alternative Parents

Substituents

Sulfanilide
Triazolopyrimidine
1,3-dichlorobenzene
Alkyl aryl ether
Chlorobenzene
Halobenzene
Halopyrimidine
Aryl chloride
Aryl fluoride
Aryl halide
Pyrimidine
Organosulfonic acid amide
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Heteroaromatic compound
Aminosulfonyl compound
1,2,4-triazole
Triazole
Azole
Organoheterocyclic compound
Azacycle
Ether
Organic nitrogen compound
Organohalogen compound
Hydrocarbon derivative
Organic oxide
Organochloride
Organopnictogen compound
Organic oxygen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

sulfonamide (CHEBI:81984 )
Anilide herbicides (C18821 )

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	0.02 g/L	ALOGPS
logP	3.69	ALOGPS
logP	3.76	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	8.76	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	98.48 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	101.25 m³·mol⁻¹	ChemAxon
Polarizability	35.92 Å³	ChemAxon
Number of Rings	3	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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0422900000-e8a791ea4584ee89bc8d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0c29-0962100000-2fe30fcd373946dc20f4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0bt9-0910000000-3643a7867fe91f7340b6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ufr-1943800000-f397467eb96bdf31c70a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00dj-2290000000-8c0efa517a6a363919ac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03kc-9122000000-4ebfa0ddce63d2486acb	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

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

3081304

Kegg Compound ID

C18821

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Diclosulam (CHEM002786)

Structure for CHEM002786: Diclosulam