| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 06:43:26 UTC |
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| Update Date | 2016-11-09 01:16:07 UTC |
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| Accession Number | CHEM020036 |
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| Identification |
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| Common Name | Perisoxal citrate |
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| Class | Small Molecule |
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| Description | |
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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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| 3-(1-Hydroxy-2-piperidinoethyl)-5-phenylisoxazole citric acid | Generator |
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| Chemical Formula | C22H28N2O9 |
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| Average Molecular Mass | 464.471 g/mol |
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| Monoisotopic Mass | 464.179 g/mol |
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| CAS Registry Number | 14838-45-0 |
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| IUPAC Name | 1-(5-phenyl-1,2-oxazol-3-yl)-2-(piperidin-1-yl)ethan-1-ol; 2-hydroxypropane-1,2,3-tricarboxylic acid |
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| Traditional Name | 1-(5-phenyl-1,2-oxazol-3-yl)-2-(piperidin-1-yl)ethanol; citric acid |
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| SMILES | OC(=O)CC(O)(CC(O)=O)C(O)=O.OC(CN1CCCCC1)C1=NOC(=C1)C1=CC=CC=C1 |
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| InChI Identifier | InChI=1S/C16H20N2O2.C6H8O7/c19-15(12-18-9-5-2-6-10-18)14-11-16(20-17-14)13-7-3-1-4-8-13;7-3(8)1-6(13,5(11)12)2-4(9)10/h1,3-4,7-8,11,15,19H,2,5-6,9-10,12H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) |
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| InChI Key | LLIFHVXJAXBPMC-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. |
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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 | Tricarboxylic acids and derivatives |
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| Direct Parent | Tricarboxylic acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Tricarboxylic acid or derivatives
- Aralkylamine
- Alpha-hydroxy acid
- Monocyclic benzene moiety
- Hydroxy acid
- Piperidine
- Benzenoid
- Azole
- Isoxazole
- Tertiary alcohol
- Heteroaromatic compound
- Tertiary aliphatic amine
- Tertiary amine
- Secondary alcohol
- 1,2-aminoalcohol
- Azacycle
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid
- Aromatic alcohol
- Organonitrogen compound
- Alcohol
- Organopnictogen compound
- Organooxygen compound
- Carbonyl group
- Organic oxygen compound
- Organic oxide
- Amine
- Organic nitrogen compound
- Hydrocarbon derivative
- Aromatic heteromonocyclic compound
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| Molecular Framework | Not Available |
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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 | splash10-014i-0000900000-56e0282a56e458e9e1bb | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-0000900000-56e0282a56e458e9e1bb | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-0000900000-56e0282a56e458e9e1bb | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0000900000-b242c1193f9a26602670 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0000900000-b242c1193f9a26602670 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03di-0000900000-b242c1193f9a26602670 | 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 | 167180 |
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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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