alachlor ESA
Basic information
- CAS
142363-53-9- Standard SMILES
CCc1cccc(CC)c1N(COC)C(=O)CS(=O)(=O)O- InChIKey
UTCJUUGCHWHUNI-UHFFFAOYSA-N- Molecular formula
- C14H21NO5S
- Average molar mass
- 315.39 g/mol
- Monoisotopic mass
- 315.11404394
Overview
Alachlor ESA is 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. It has a role as a marine xenobiotic metabolite. It is an ether, an organosulfonic acid and an aromatic amide.
Names & identifiers
- Preferred name
- alachlor ESA
- IUPAC
- 2-[2,6-diethyl-N-(methoxymethyl)anilino]-2-oxoethanesulfonic acid
Names & synonyms
Alachlor ESAUNII-31LO95HB3M31LO95HB3M2-((2,6-Diethylphenyl)(methoxymethyl)amino)-2-oxo-ethanesulfonic acidalachlor ethanesulfonic acidDTXSID6037485CHEBI:834492-((2,6-Diethylphenyl)(methoxymethyl))-amino-2-oxoethanesulfonic acidEthanesulfonic acid, 2-((2,6-diethylphenyl)(methoxymethyl))-amino-2-oxo-Ethanesulfonic acid, 2-((2,6-diethylphenyl)(methoxymethyl)amino)-2-oxo-2-[(2,6-diethylphenyl)(methoxymethyl)amino]-2-oxoethanesulfonic acid2-((2,6-diethylphenyl)(methoxymethyl)amino)-2-oxoethanesulfonic acid
Show more names
RefChem:110466DTXCID4017485142363-53-92-[2,6-diethyl-N-(methoxymethyl)anilino]-2-oxoethanesulfonic acid2-[(2,6-Diethylphenyl)(methoxymethyl)amino]-2-oxoethane-1-sulfonic acidalachlor TP1alachlor ethane sulphonateSCHEMBL29400483
Database identifiers
- CAS
142363-53-9- PubChem CID
- 115236
- DTXSID
DTXSID6037485
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 92.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 419
Experimental & physicochemical properties
Pesticides
Environmental transformation -> Pesticide transformation products (metabolite, successor)
Pesticide degradation product
Endocrine DisruptorsPotential endocrine disrupting compound
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Toxicology
USGS Health-Based Screening Levels for Evaluating Water-Quality
Alachlor sulfonic acid
Pesticide degradation product
Also see CASRN 15972608
Smith, C.D. and Nowell, L.H., 2024. Health-Based Screening Levels for evaluating water-quality data (3rd ed.). DOI:10.5066/F71C1TWP
Chemistry & industry
Uses & manufacturing
Use ClassificationEnvironmental transformation -> Pesticide transformation products (metabolite, successor)
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Related reactions
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Compound notes
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