ContaminantDB: Metsulfuron

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 11:18:27 UTC

Update Date

2026-03-26 23:30:34 UTC

Accession Number

CHEM043819

Identification

Common Name

Metsulfuron

Class

Small Molecule

Description

Metsulfuron-methyl is an organic compound classified as a sulfonylurea herbicide, which kills broadleaf weeds and some annual grasses. It is a systemic compound with foliar and soil activity, that inhibits cell division in shoots and roots. It has residual activity in soils, allowing it to be used infrequently but requiring up to 22 months before planting certain crops (sunflowers, flax, corn, or safflower). It has very low toxicity to mammals, birds, fish, and insects but is a moderate eye irritant.

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
Metsulphuron	Generator

Chemical Formula

C₁₃H₁₃N₅O₆S

Average Molecular Mass

367.340 g/mol

Monoisotopic Mass

367.059 g/mol

CAS Registry Number

79510-48-8

IUPAC Name

2-{[N-(6-methoxy-4-methyl-1,2-dihydro-1,3,5-triazin-2-ylidene)-(C-hydroxycarbonimidoyl)amino]sulfonyl}benzoic acid

Traditional Name

2-[N-(4-methoxy-6-methyl-3H-1,3,5-triazin-2-ylidene)-(C-hydroxycarbonimidoyl)aminosulfonyl]benzoic acid

SMILES

COC1=NC(C)=NC(N1)=NC(O)=NS(=O)(=O)C1=CC=CC=C1C(O)=O

InChI Identifier

InChI=1S/C13H13N5O6S/c1-7-14-11(17-13(15-7)24-2)16-12(21)18-25(22,23)9-6-4-3-5-8(9)10(19)20/h3-6H,1-2H3,(H,19,20)(H2,14,15,16,17,18,21)

InChI Key

UWHURBUBIHUHSU-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
Benzoic acid or derivatives
Benzoic acid
2-methoxy-1,3,5-triazine
Alkoxy-s-triazine
Benzoyl
Alkyl aryl ether
Amino-1,3,5-triazine
Monocyclic benzene moiety
1,3,5-triazine
Benzenoid
Triazine
Heteroaromatic compound
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Carbonic acid derivative
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Azacycle
Organooxygen compound
Carbonyl group
Organic oxygen compound
Organosulfur compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

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

Not Available

Appearance

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
Water Solubility	0.08 g/L	ALOGPS
logP	0.71	ALOGPS
logP	0.49	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	1.94	ChemAxon
pKa (Strongest Basic)	-0.79	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	162.37 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	84.57 m³·mol⁻¹	ChemAxon
Polarizability	33.34 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	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	splash10-0udl-0987000000-56f6e052ba6b1759c711	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f6x-2910000000-91b803a0f4e25b5f33ad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006y-8910000000-b7fa061694a116cb1a78	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014r-0309000000-38e8829b8983a6e4af22	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0uk9-5794000000-1a0d6ad678ae06af00ca	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-6279198c6e84a5137e66	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)

Not Available

Uses/Sources

Not Available

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

Metsulfuron-methyl

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

91730

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Metsulfuron (CHEM043819)

Structure for CHEM043819: Metsulfuron