| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-06-03 10:53:05 UTC |
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| Update Date | 2016-11-09 01:22:55 UTC |
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| Accession Number | CHEM043410 |
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| Identification |
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| Common Name | metabolite CGA 373464 of Dimethachlor |
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| Class | Small Molecule |
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| Description | Not Available |
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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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| 2-[N-(2,6-Dimethylphenyl)-2-sulfoacetamido]acetate | Generator | | 2-[N-(2,6-Dimethylphenyl)-2-sulphoacetamido]acetate | Generator | | 2-[N-(2,6-Dimethylphenyl)-2-sulphoacetamido]acetic acid | Generator |
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| Chemical Formula | C12H15NO6S |
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| Average Molecular Mass | 301.310 g/mol |
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| Monoisotopic Mass | 301.062 g/mol |
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| CAS Registry Number | Not Available |
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| IUPAC Name | 2-[N-(2,6-dimethylphenyl)-2-sulfoacetamido]acetic acid |
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| Traditional Name | [N-(2,6-dimethylphenyl)-2-sulfoacetamido]acetic acid |
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| SMILES | CC1=CC=CC(C)=C1N(CC(O)=O)C(=O)CS(O)(=O)=O |
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| InChI Identifier | InChI=1S/C12H15NO6S/c1-8-4-3-5-9(2)12(8)13(6-11(15)16)10(14)7-20(17,18)19/h3-5H,6-7H2,1-2H3,(H,15,16)(H,17,18,19) |
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| InChI Key | JOYZWOZQQXZLFT-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Carboxylic acids and derivatives |
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| Sub Class | Amino acids, peptides, and analogues |
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| Direct Parent | N-acyl-alpha amino acids |
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| Alternative Parents | |
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| Substituents | - N-acyl-alpha-amino acid
- Anilide
- M-xylene
- Xylene
- Monocyclic benzene moiety
- Benzenoid
- Organic sulfonic acid or derivatives
- Organosulfonic acid or derivatives
- Organosulfonic acid
- Sulfonyl
- Tertiary carboxylic acid amide
- Alkanesulfonic acid
- Carboxamide group
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Carbonyl group
- Organic nitrogen compound
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic compounds |
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| External Descriptors | Not Available |
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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 | splash10-0ue9-0298000000-46dec3839c9b52184a9b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ac0-4941000000-a405e05c93eb91710674 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a59-3900000000-c54a5c9625085857165d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0ue9-6149000000-7605aee6f2c98afb35a1 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001l-9011000000-7070a2ef542d69906ee8 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01u0-9700000000-2cd5d613da44cd30f64b | 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 | Not Available |
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| PubChem Compound ID | 71312311 |
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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 | Not Available |
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