Acetochlor ESA (CHEM017490)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesTargets (25)XML
Record Information
Version1.0
Creation Date2016-05-22 04:23:45 UTC
Update Date2026-08-19 07:13:16 UTC
Accession NumberCHEM017490
Identification
Common NameAcetochlor ESA
ClassSmall Molecule
DescriptionAcetochlor ESA is an organic compound with the formula C14H21NO5S and an average molecular weight of 315.38 g/mol. Acetochlor ESA belongs to the anilides, a subclass of benzene and substituted derivatives within the organic compounds. Within the broader classification of organic compounds, it is categorized as a benzenoid. In industrial contexts, it is identified as a degradant or impurity.
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Acetochlor ethanesulfonic acidChEBI
Acetochlor ethanesulfonateGenerator
Acetochlor ethanesulphonateGenerator
Acetochlor ethanesulphonic acidGenerator
2-[N-(Ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoethanesulfonateGenerator
2-[N-(Ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoethanesulphonateGenerator
2-[N-(Ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoethanesulphonic acidGenerator
Chemical FormulaC14H21NO5S
Average Molecular Mass315.380 g/mol
Monoisotopic Mass315.114 g/mol
CAS Registry Number187022-11-3
IUPAC Name2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoethanesulfonic acid
Traditional Name[ethoxymethyl(2-ethyl-6-methylphenyl)carbamoyl]methanesulfonic acid
SMILESCCOCN(C(=O)CS(O)(=O)=O)C1=C(C)C=CC=C1CC
InChI IdentifierInChI=1S/C14H21NO5S/c1-4-12-8-6-7-11(3)14(12)15(10-20-5-2)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19)
InChI KeyHXAIQOCRALNGKB-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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAnilides
Direct ParentAnilides
Alternative Parents
Substituents
  • Anilide
  • Toluene
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Alkanesulfonic acid
  • Tertiary carboxylic acid amide
  • Sulfonyl
  • Carboxamide group
  • Carboxylic acid derivative
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.12 g/LALOGPS
logP0.4ALOGPS
logP2.16ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)-0.74ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area83.91 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity79.67 m³·mol⁻¹ChemAxon
Polarizability31.87 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0397000000-11a483c6a93aaafc1907Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dj-1970000000-185b883dbf7ffdb1abe4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-017m-1900000000-c7f409d8087abc9d6686Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03e9-9226000000-436649319dd616e80eaeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-053u-9240000000-28068169cfc93fc9cd95Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-7920000000-6f532b3d2a1c6aecbb9aSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID83452
PubChem Compound ID6426848
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=15543734
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=15888886
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=16793112
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=20206657
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=24691721