Dimethenamide ESA
Basic information
- CAS
205939-58-8- Standard SMILES
COCC(C)N(C(=O)CS(=O)(=O)O)c1c(C)csc1C- InChIKey
YMYKMSAZEZQEER-UHFFFAOYSA-N- Molecular formula
- C12H19NO5S2
- Average molar mass
- 321.4 g/mol
- Monoisotopic mass
- 321.07046505
Overview
Dimethenamide ESA is an organosulfonic acid that is 2-oxoethanesulfonic acid substituted by a (2,4-dimethylthiophen-3-yl)(1-methoxypropan-2-yl)amino group at position 2. It has a role as a marine xenobiotic metabolite. It is an ether, a member of thiophenes, an organosulfonic acid and an aromatic amide.
Names & identifiers
- Preferred name
- Dimethenamide ESA
- IUPAC
- 2-[(2,4-dimethylthiophen-3-yl)-(1-methoxypropan-2-yl)amino]-2-oxoethanesulfonic acid
- English name
- LogP
- Molecular formula
- C12H19NO5S2
- Molecular weight
- 321.41
Names & synonyms
dimethenamide ESA205939-58-8CHEBI:83461DTXSID50891445RefChem:1083661DTXCID101030558Dimethenamid ESADimethenamid-ESA2-[(2,4-dimethylthiophen-3-yl)-(1-methoxypropan-2-yl)amino]-2-oxoethanesulfonic acidDimethenamid ESA Sodium Salt2-((2,4-Dimethylthiophen-3-yl)(1-methoxypropan-2-yl)amino)-2-oxoethane-1-sulfonic acid2-[(2,4-Dimethylthiophen-3-yl)(1-methoxypropan-2-yl)amino]-2-oxoethane-1-sulfonic acid
Show more names
phosphonoO-ethyl ODimethenamid ESA Sodium Salt@100 μg/mL in MethanolEthanesulfonic acid, 2-[(2,4-dimethyl-3-thienyl)(2-methoxy-1-methylethyl)amino]-2-oxo-
Dimethenamide-ESANS00000242Q271568452-[(2,4-dimethylthiophen-3-yl)(1-methoxypropan-2-yl)amino]-2-oxoethanesulfonic acid
Database identifiers
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 121 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 434
Experimental & physicochemical properties
Pesticides
Pesticides -> Herbicides -> Amide herbicides -> Transformation products
Environmental transformation -> Pesticide transformation products (metabolite, successor)
Pesticide
Pesticide degradation product
Physicochemical properties
- Density
- 1.351 · 1.351±0.06 g/cm3(Predicted)
- pka
- -0.41 · -0.41±0.50(Predicted)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationCommission Regulation No 844/2012
Toxicology
USGS Health-Based Screening Levels for Evaluating Water-Quality
Dimethenamid sulfonic acid
Pesticide degradation product
Also see CASRN 87674688
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 Classification
Pesticides -> Herbicides -> Amide herbicides -> Transformation products
Environmental transformation -> Pesticide transformation products (metabolite, successor)
Applications
UsesDimethenamid ESA is a metabolite of Dimethenamid (D460580). Dimethenamid ESA is pesticide which has been observed in surface water and is a health risk.
Additional notes
DefinitionChEBI: Dimethenamide ESA is an organosulfonic acid that is 2-oxoethanesulfonic acid substituted by a (2,4-dimethylthiophen-3-yl)(1-methoxypropan-2-yl)amino group at position 2. It has a role as a marine xenobiotic metabolite. It is a member of thiophenes, an organosulfonic acid, an ether and an aromatic amide.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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