| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 06:15:01 UTC |
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| Update Date | 2016-11-09 01:16:00 UTC |
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| Accession Number | CHEM019534 |
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| Identification |
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| Common Name | SAR150640 |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | - ToxCast & Tox21 Chemicals
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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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| Ethyl 4-[(1R,4R)-4-{[(2S)-2-hydroxy-3-(4-hydroxy-3-methanesulfonamidophenoxy)propyl]amino}cyclohexyl]benzoic acid hydrochloride | Generator | | Ethyl 4-[(1R,4R)-4-{[(2S)-2-hydroxy-3-(4-hydroxy-3-methanesulphonamidophenoxy)propyl]amino}cyclohexyl]benzoate hydrochloride | Generator | | Ethyl 4-[(1R,4R)-4-{[(2S)-2-hydroxy-3-(4-hydroxy-3-methanesulphonamidophenoxy)propyl]amino}cyclohexyl]benzoic acid hydrochloride | Generator |
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| Chemical Formula | C25H35ClN2O7S |
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| Average Molecular Mass | 543.070 g/mol |
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| Monoisotopic Mass | 542.185 g/mol |
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| CAS Registry Number | NOCAS_47389 |
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| IUPAC Name | ethyl 4-[(1r,4r)-4-{[(2S)-2-hydroxy-3-(4-hydroxy-3-methanesulfonamidophenoxy)propyl]amino}cyclohexyl]benzoate hydrochloride |
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| Traditional Name | ethyl 4-[(1r,4r)-4-{[(2S)-2-hydroxy-3-(4-hydroxy-3-methanesulfonamidophenoxy)propyl]amino}cyclohexyl]benzoate hydrochloride |
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| SMILES | Cl.[H][C@](O)(CN[C@@]1([H])CC[C@@]([H])(CC1)C1=CC=C(C=C1)C(=O)OCC)COC1=CC(NS(C)(=O)=O)=C(O)C=C1 |
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| InChI Identifier | InChI=1S/C25H34N2O7S.ClH/c1-3-33-25(30)19-6-4-17(5-7-19)18-8-10-20(11-9-18)26-15-21(28)16-34-22-12-13-24(29)23(14-22)27-35(2,31)32;/h4-7,12-14,18,20-21,26-29H,3,8-11,15-16H2,1-2H3;1H/t18-,20-,21-;/m0./s1 |
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| InChI Key | VEZDPEGPNPRTOH-PSLBYKFTSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. |
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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 | Benzoic acids and derivatives |
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| Direct Parent | Benzoic acid esters |
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| Alternative Parents | |
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| Substituents | - Sulfanilide
- Benzoate ester
- 4-alkoxyphenol
- Phenoxy compound
- Phenol ether
- Benzoyl
- Alkyl aryl ether
- Aralkylamine
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- Cyclohexylamine
- Organic sulfonic acid amide
- Organosulfonic acid amide
- Sulfonyl
- Aminosulfonyl compound
- Organic sulfonic acid or derivatives
- Organosulfonic acid or derivatives
- 1,2-aminoalcohol
- Amino acid or derivatives
- Carboxylic acid ester
- Secondary alcohol
- Secondary amine
- Carboxylic acid derivative
- Secondary aliphatic amine
- Ether
- Monocarboxylic acid or derivatives
- Hydrochloride
- Organic oxide
- Organic nitrogen compound
- Amine
- Organopnictogen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Alcohol
- Organonitrogen compound
- Organooxygen compound
- Organosulfur compound
- 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 | splash10-0006-0000090000-fbe1da0d7a499b05655f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-0000090000-fbe1da0d7a499b05655f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-0000090000-fbe1da0d7a499b05655f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0000090000-ff9209341291c4c1b34d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-0000090000-ff9209341291c4c1b34d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-0000090000-ff9209341291c4c1b34d | 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 | Not Available |
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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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