ContaminantDB: Ethametsulfuron methyl

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (5)XML

Record Information

Version

1.0

Creation Date

2014-08-29 06:51:42 UTC

Update Date

2016-11-09 01:09:09 UTC

Accession Number

CHEM003461

Identification

Common Name

Ethametsulfuron methyl

Class

Small Molecule

Description

Ethametsulfuron-methyl is a selective herbicide for the control of wild mustard, stinkweed and other broad-leaved weeds especially in canola. It is moderately soluble in water, non-volatile and, based on its chemical properties, presents a high risk of leaching to groundwater. It is relatively persistent in both soil and aqueous systems. It has a low mammalian toxicity but may bio-accumulate. It has a low toxicity to birds and most aquatic species, the exception being aquatic plants including algae. It is moderately toxic to honeybees

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds
T3DB toxins
ToxCast & Tox21 Chemicals

Contaminant Type

Amide
Ester
Ether
Herbicide
Organic Compound
Pesticide
Synthetic Compound

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ethametsulphuron methyl	Generator
Methyl 2-(((((4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl)amino)carbonyl)amino)sulfonyl)benzoate	MeSH

Chemical Formula

C₁₅H₁₈N₆O₆S

Average Molecular Mass

410.405 g/mol

Monoisotopic Mass

410.101 g/mol

CAS Registry Number

97780-06-8

IUPAC Name

methyl 2-[({[6-ethoxy-4-(methylimino)-1,4-dihydro-1,3,5-triazin-2-yl]-C-hydroxycarbonimidoyl}amino)sulfonyl]benzoate

Traditional Name

methyl 2-({[4-ethoxy-6-(methylimino)-3H-1,3,5-triazin-2-yl]-C-hydroxycarbonimidoyl}aminosulfonyl)benzoate

SMILES

CCOC1=NC(=NC)N=C(N1)N=C(O)NS(=O)(=O)C1=CC=CC=C1C(=O)OC

InChI Identifier

InChI=1S/C15H18N6O6S/c1-4-27-15-19-12(16-2)17-13(20-15)18-14(23)21-28(24,25)10-8-6-5-7-9(10)11(22)26-3/h5-8H,4H2,1-3H3,(H3,16,17,18,19,20,21,23)

InChI Key

ZINJLDJMHCUBIP-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
Benzoate ester
Benzenesulfonyl group
Benzoic acid or derivatives
Alkoxy-s-triazine
Benzoyl
Alkyl aryl ether
Amino-1,3,5-triazine
Aminotriazine
Secondary aliphatic/aromatic amine
N-aliphatic s-triazine
Monocyclic benzene moiety
1,3,5-triazine
Triazine
Benzenoid
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Methyl ester
Aminosulfonyl compound
Heteroaromatic compound
Carbonic acid derivative
Carboxylic acid ester
Amino acid or derivatives
Secondary amine
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Azacycle
Organosulfur compound
Amine
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Carbonyl group
Organopnictogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Cytoplasm
Extracellular

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	0.068 g/L	ALOGPS
logP	1.06	ALOGPS
logP	1.41	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	1.71	ChemAxon
pKa (Strongest Basic)	0.026	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	163.4 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	97.87 m³·mol⁻¹	ChemAxon
Polarizability	38.74 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	splash10-0v0r-1509000000-6315f5362281fa004cbe	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0932300000-3ba92e923df744559c2a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-2920000000-91a68732d056e77e7c21	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014r-3900000000-8e72fc8a3b78251b538b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-07vu-2669400000-94918620552c8e5123f5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-2390000000-6d84098b5c046f0a6031	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03ka-9520000000-65f77d6cc1a667cf29fa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01r2-0904300000-cdec82b37f2c12e022b4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0gba-0914000000-8e3700fb4459eec6ec79	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-2912000000-2bf3d0e899849757b543	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0bt9-0960800000-5037e06dabba736c2a94	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-1900000000-2a8c65d4a11adc6f27be	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006x-9634000000-97258290d694ced48927	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

91756

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

Ethametsulfuron methyl (CHEM003461)

Structure for CHEM003461: Ethametsulfuron methyl