ContaminantDB: Chlorsulfuron

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (8)XML

Record Information

Version

1.0

Creation Date

2013-04-25 07:56:50 UTC

Update Date

2016-11-09 01:08:58 UTC

Accession Number

CHEM002770

Identification

Common Name

Chlorsulfuron

Class

Small Molecule

Description

Chlorsulfuron is a triazine herbicide that is recommended for selective control of weeds in wheat (pre- and/or postemergent to crop) and barley (postemergent to crop) as well as reduced tillage fallow preceding wheat. Controls most broadleaf and some grass weeds.

Contaminant Sources

Clean Air Act Chemicals
HPV EPA Chemicals
STOFF IDENT Compounds
T3DB toxins
ToxCast & Tox21 Chemicals

Contaminant Type

Amide
Amine
Ether
Herbicide
Organic Compound
Organochloride
Pesticide
Synthetic Compound

Chemical Structure

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

Synonyms

Value	Source
Chlorsulphuron	Generator
Chlorsulfuron, monoammonium salt	MeSH

Chemical Formula

C₁₂H₁₂ClN₅O₄S

Average Molecular Mass

357.773 g/mol

Monoisotopic Mass

357.030 g/mol

CAS Registry Number

64902-72-3

IUPAC Name

1-(2-chlorobenzenesulfonyl)-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea

Traditional Name

chlorsulfuron

SMILES

COC1=NC(NC(=O)NS(=O)(=O)C2=CC=CC=C2Cl)=NC(C)=N1

InChI Identifier

InChI=1S/C12H12ClN5O4S/c1-7-14-10(17-12(15-7)22-2)16-11(19)18-23(20,21)9-6-4-3-5-8(9)13/h3-6H,1-2H3,(H2,14,15,16,17,18,19)

InChI Key

VJYIFXVZLXQVHO-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as s-triazinyl-2-sulfonylureas. These are aromatic heterocyclic compounds containing a s-triazine ring which is substituted with a urea at the ring 2-position.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Sulfonylureas

Direct Parent

S-triazinyl-2-sulfonylureas

Alternative Parents

Substituents

S-triazinyl-2-sulfonylurea
Benzenesulfonamide
Benzenesulfonyl group
2-methoxy-1,3,5-triazine
Alkoxy-s-triazine
Alkyl aryl ether
Amino-1,3,5-triazine
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
1,3,5-triazine
Benzenoid
Triazine
Heteroaromatic compound
Aminosulfonyl compound
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Carbonic acid derivative
Ether
Organoheterocyclic compound
Azacycle
Organochloride
Organohalogen compound
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organosulfur compound
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

triazines (CHEBI:47066 )
Sulfonylurea herbicides (C05071 )

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	0.026 g/L	ALOGPS
logP	1.7	ALOGPS
logP	2.62	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	3.46	ChemAxon
pKa (Strongest Basic)	0.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	123.17 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	85.16 m³·mol⁻¹	ChemAxon
Polarizability	32.35 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	splash10-01xx-2901000000-09c0f4700cb79bc05cda	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052f-0905000000-a16d59453ce406e972ab	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0900000000-e40b3705beb14d67c1d9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9400000000-c7bd55b12c6ae6b24173	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4r-1569000000-dac1386f83ca448d604b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052r-5922000000-10153178defe84b52428	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-89b7bbddd1c8b13a9cab	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4r-0709000000-527d47cc8f39a722963b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-4900000000-10636bbf1fcf0bc55fd9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05mx-9600000000-492da2aef03f1795b888	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-066r-0904000000-5e16af6ea15c2016024f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-02t9-1900000000-3ccee1f866d724241930	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fyc-5900000000-61a89a3b877060424490	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0403-9700000000-651e799dbe7da9ff2af9	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

47491

Kegg Compound ID

C05071

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Chlorsulfuron (CHEM002770)

Structure for CHEM002770: Chlorsulfuron