((2-(Aminocarbonyl)-5-ethoxyphenyl)thio)acetic acid (CHEM059880)
| Record Information | |||||||||
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| Version | 1.0 | ||||||||
| Creation Date | 2026-04-03 01:56:14 UTC | ||||||||
| Update Date | 2026-04-03 01:56:14 UTC | ||||||||
| Accession Number | CHEM059880 | ||||||||
| Identification | |||||||||
| Common Name | ((2-(Aminocarbonyl)-5-ethoxyphenyl)thio)acetic acid | ||||||||
| Class | Small Molecule | ||||||||
| Description | ((2-(Aminocarbonyl)-5-ethoxyphenyl)thio)acetic acid belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has the chemical formula C11H13N1O4S1 and an average molecular weight of 255.29 g/mol. | ||||||||
| Contaminant Sources | Not Available | ||||||||
| Contaminant Type | Not Available | ||||||||
| Chemical Structure |  | ||||||||
| Synonyms | Not Available | ||||||||
| Chemical Formula | C11H13N1O4S1 | ||||||||
| Average Molecular Mass | 255.290 g/mol | ||||||||
| Monoisotopic Mass | 255.057 g/mol | ||||||||
| CAS Registry Number | 84029-50-5 | ||||||||
| IUPAC Name | 2-(2-carbamoyl-5-ethoxyphenyl)sulfanylacetic acid | ||||||||
| Traditional Name | Not Available | ||||||||
| SMILES | CCOC1=CC(SCC(O)=O)=C(C=C1)C(N)=O | ||||||||
| InChI Identifier | InChI=1S/C11H13NO4S/c1-2-16-7-3-4-8(11(12)15)9(5-7)17-6-10(13)14/h3-5H,2,6H2,1H3,(H2,12,15)(H,13,14) | ||||||||
| InChI Key | XETNLDWLMNXRIA-UHFFFAOYSA-N | ||||||||
| Chemical Taxonomy | |||||||||
| Description | belongs to the class of organic compounds known as o-sulfanylbenzoic acids and derivatives. These are benzoic acids (or derivatives) which bear a sulfanyl group (R-SH) attached to the benzene ring at positions 1 and 2, respectively. | ||||||||
| Kingdom | Organic compounds | ||||||||
| Super Class | Benzenoids | ||||||||
| Class | Benzene and substituted derivatives | ||||||||
| Sub Class | Benzoic acids and derivatives | ||||||||
| Direct Parent | O-sulfanylbenzoic acids and derivatives | ||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic homomonocyclic compounds | ||||||||
| External Descriptors | Not Available | ||||||||
| Biological Properties | |||||||||
| Status | Detected and Not Quantified | ||||||||
| Origin | Not Available | ||||||||
| Cellular Locations | Not Available | ||||||||
| Biofluid Locations | Not Available | ||||||||
| Tissue Locations | Not Available | ||||||||
| Pathways | Not Available | ||||||||
| Applications | Not Available | ||||||||
| Biological Roles | Not Available | ||||||||
| Chemical Roles | Not Available | ||||||||
| Physical Properties | |||||||||
| State | Not Available | ||||||||
| Appearance | Not Available | ||||||||
| Experimental Properties |
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| Predicted Properties | Not Available | ||||||||
| Spectra | |||||||||
| Spectra | Not Available | ||||||||
| Toxicity Profile | |||||||||
| Route of Exposure | Not Available | ||||||||
| Mechanism of Toxicity | Not Available | ||||||||
| Metabolism | Not Available | ||||||||
| Toxicity Values | Not Available | ||||||||
| Lethal Dose | Not Available | ||||||||
| Carcinogenicity (IARC Classification) | Not Available | ||||||||
| Uses/Sources | Not Available | ||||||||
| Minimum Risk Level | Not Available | ||||||||
| Health Effects | Not Available | ||||||||
| Symptoms | Not Available | ||||||||
| Treatment | Not Available | ||||||||
| Concentrations | |||||||||
| Not Available | |||||||||
| External Links | |||||||||
| DrugBank ID | Not Available | ||||||||
| HMDB ID | Not Available | ||||||||
| FooDB ID | Not Available | ||||||||
| Phenol Explorer ID | Not Available | ||||||||
| KNApSAcK ID | Not Available | ||||||||
| BiGG ID | Not Available | ||||||||
| BioCyc ID | Not Available | ||||||||
| METLIN ID | Not Available | ||||||||
| PDB ID | Not Available | ||||||||
| Wikipedia Link | Not Available | ||||||||
| Chemspider ID | Not Available | ||||||||
| ChEBI ID | Not Available | ||||||||
| PubChem Compound ID | 2747685 | ||||||||
| Kegg Compound ID | Not Available | ||||||||
| YMDB ID | Not Available | ||||||||
| ECMDB ID | Not Available | ||||||||
| References | |||||||||
| Synthesis Reference | Not Available | ||||||||
| MSDS | Not Available | ||||||||
| General References | Not Available | ||||||||
