ContaminantDB: alachlor-ESA

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

Record Information

Version

1.0

Creation Date

2016-06-03 09:57:27 UTC

Update Date

2026-03-31 19:12:43 UTC

Accession Number

CHEM042550

Identification

Common Name

alachlor-ESA

Class

Small Molecule

Description

An organosulfonic acid that is 2-oxoethanesulfonic acid substituted by (2,6-diethylphenyl)(methoxymethyl)amino group at position 2. It is a metabolite of alachlor.

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Alachlor ethanesulfonic acid	ChEBI
Alachlor ethanesulfonate	Generator
Alachlor ethanesulphonate	Generator
Alachlor ethanesulphonic acid	Generator
[(2,6-Diethylphenyl)(methoxymethyl)carbamoyl]methanesulfonate	Generator
[(2,6-Diethylphenyl)(methoxymethyl)carbamoyl]methanesulphonate	Generator
[(2,6-Diethylphenyl)(methoxymethyl)carbamoyl]methanesulphonic acid	Generator

Chemical Formula

C₁₄H₂₁NO₅S

Average Molecular Mass

315.380 g/mol

Monoisotopic Mass

315.114 g/mol

CAS Registry Number

142363-53-9

IUPAC Name

[(2,6-diethylphenyl)(methoxymethyl)carbamoyl]methanesulfonic acid

Traditional Name

[(2,6-diethylphenyl)(methoxymethyl)carbamoyl]methanesulfonic acid

SMILES

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

InChI Identifier

InChI=1S/C14H21NO5S/c1-4-11-7-6-8-12(5-2)14(11)15(10-20-3)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19)

InChI Key

UTCJUUGCHWHUNI-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
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Tertiary carboxylic acid amide
Alkanesulfonic acid
Carboxamide group
Carboxylic acid derivative
Organonitrogen compound
Carbonyl group
Organosulfur compound
Organooxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

organosulfonic acid (CHEBI:83449 )
ether (CHEBI:83449 )
aromatic amide (CHEBI:83449 )

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	0.11 g/L	ALOGPS
logP	0.5	ALOGPS
logP	2.25	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	-0.74	ChemAxon
pKa (Strongest Basic)	-4.2	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	79.52 m³·mol⁻¹	ChemAxon
Polarizability	31.85 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	splash10-014i-1379000000-8383e025669c6a2a5f71	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-022d-2961000000-3606f9af86c89957c61f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000y-3900000000-d25dd63dc2d38029953a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03e9-6129000000-559771692bd941b7765f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-008c-9240000000-681975b8d0ea900d3a8c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-3910000000-eeb97f5ce06f2a2a6046	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

83449

PubChem Compound ID

115236

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=12102310

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=20206657

3. https://www.ncbi.nlm.nih.gov/pubmed/?term=20297815

alachlor-ESA (CHEM042550)

Structure for CHEM042550: alachlor-ESA