| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-06-03 09:57:27 UTC |
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| Update Date | 2016-11-09 01:22:42 UTC |
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| Accession Number | CHEM042550 |
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| Identification |
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| Common Name | alachlor-ESA |
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| Class | Small Molecule |
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| 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. |
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| Contaminant Sources | |
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| 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 |
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| Chemical Formula | C14H21NO5S |
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| Average Molecular Mass | 315.380 g/mol |
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| Monoisotopic Mass | 315.114 g/mol |
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| CAS Registry Number | 142363-53-9 |
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| IUPAC Name | [(2,6-diethylphenyl)(methoxymethyl)carbamoyl]methanesulfonic acid |
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| Traditional Name | [(2,6-diethylphenyl)(methoxymethyl)carbamoyl]methanesulfonic acid |
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| SMILES | CCC1=CC=CC(CC)=C1N(COC)C(=O)CS(O)(=O)=O |
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| 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) |
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| InChI Key | UTCJUUGCHWHUNI-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| 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. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Benzene and substituted derivatives |
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| Sub Class | Anilides |
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| Direct Parent | Anilides |
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| Alternative Parents | |
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| 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
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| Molecular Framework | Aromatic homomonocyclic compounds |
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| External Descriptors | |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| 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 |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | 83449 |
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| PubChem Compound ID | 115236 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | |
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