ContaminantDB: Metolachlor ESA

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

Record Information

Version

1.0

Creation Date

2016-05-22 04:23:51 UTC

Update Date

2026-03-25 19:45:40 UTC

Accession Number

CHEM017491

Identification

Common Name

Metolachlor ESA

Class

Small Molecule

Description

An organosulfonic acid that is 2-oxoethanesulfonic acid substituted by a (2-ethyl-6-methylphenyl)(1-methoxypropan-2-yl)amino group at postion 2.

Contaminant Sources

STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[(2-Ethyl-6-methylphenyl)(1-methoxypropan-2-yl)amino]-2-oxoethanesulfonate	Generator
2-[(2-Ethyl-6-methylphenyl)(1-methoxypropan-2-yl)amino]-2-oxoethanesulphonate	Generator
2-[(2-Ethyl-6-methylphenyl)(1-methoxypropan-2-yl)amino]-2-oxoethanesulphonic acid	Generator

Chemical Formula

C₁₅H₂₃NO₅S

Average Molecular Mass

329.410 g/mol

Monoisotopic Mass

329.130 g/mol

CAS Registry Number

171118-09-5

IUPAC Name

[(2-ethyl-6-methylphenyl)(1-methoxypropan-2-yl)carbamoyl]methanesulfonic acid

Traditional Name

[(2-ethyl-6-methylphenyl)(1-methoxypropan-2-yl)carbamoyl]methanesulfonic acid

SMILES

CCC1=CC=CC(C)=C1N(C(C)COC)C(=O)CS(O)(=O)=O

InChI Identifier

InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20)

InChI Key

CIGKZVUEZXGYSV-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Anilides

Alternative Parents

Substituents

Anilide
Toluene
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Tertiary carboxylic acid amide
Alkanesulfonic acid
Carboxamide group
Dialkyl ether
Carboxylic acid derivative
Ether
Carbonyl group
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

organosulfonic acid (CHEBI:83679 )
ether (CHEBI:83679 )
aromatic amide (CHEBI:83679 )

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	0.072 g/L	ALOGPS
logP	0.64	ALOGPS
logP	2.11	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	-0.68	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	83.91 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	84.53 m³·mol⁻¹	ChemAxon
Polarizability	33.68 Å³	ChemAxon
Number of Rings	1	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	splash10-001i-0169000000-a0c9e12740fc1fc3d8da	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01dj-2962000000-17a75f3a3753426b141d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-017i-2920000000-4e3129ae2602cf657497	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0059-7129000000-9dfac15798c2f1194706	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-003u-9031000000-7e0bb46e6f82b3d3cddb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-053u-9740000000-5064d64d4077e2613970	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

Not Available

Chemspider ID

Not Available

ChEBI ID

83679

PubChem Compound ID

6426849

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

Metolachlor ESA (CHEM017491)

Structure for CHEM017491: Metolachlor ESA