| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 05:12:23 UTC |
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| Update Date | 2016-11-09 01:15:47 UTC |
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| Accession Number | CHEM018392 |
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| Identification |
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| Common Name | Oxalamine citrate |
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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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| Perebron | Kegg | | 2-Hydroxypropane-1,2,3-tricarboxylate; diethyl[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]amine | Generator | | 3-Carboxy-3,5-dihydroxy-5-oxopentanoic acid;diethyl-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]azanium | Generator | | Oxolamine dihydrogen citric acid | Generator |
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| Chemical Formula | C20H27N3O8 |
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| Average Molecular Mass | 437.449 g/mol |
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| Monoisotopic Mass | 437.180 g/mol |
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| CAS Registry Number | 1949-20-8 |
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| IUPAC Name | 2-hydroxypropane-1,2,3-tricarboxylic acid; diethyl[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]amine |
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| Traditional Name | bredon; citric acid |
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| SMILES | OC(=O)CC(O)(CC(O)=O)C(O)=O.CCN(CC)CCC1=NC(=NO1)C1=CC=CC=C1 |
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| InChI Identifier | InChI=1S/C14H19N3O.C6H8O7/c1-3-17(4-2)11-10-13-15-14(16-18-13)12-8-6-5-7-9-12;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-9H,3-4,10-11H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) |
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| InChI Key | RBZIGQJSMCOHSS-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as phenyloxadiazoles. These are polycyclic aromatic compounds containing a benzene ring linked to a 1,2,4-oxadiazole ring through a CC or CN bond. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Azoles |
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| Sub Class | Oxadiazoles |
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| Direct Parent | Phenyloxadiazoles |
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| Alternative Parents | |
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| Substituents | - Phenyl-1,2,4-oxadiazole
- Tricarboxylic acid or derivatives
- Aralkylamine
- Monocyclic benzene moiety
- Benzenoid
- Heteroaromatic compound
- Tertiary amine
- Tertiary aliphatic amine
- Oxacycle
- Azacycle
- Amine
- Organic salt
- Hydrocarbon derivative
- Organopnictogen compound
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- 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 | splash10-000i-0000900000-ad7c57736893eddf7631 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0000900000-ad7c57736893eddf7631 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-0000900000-ad7c57736893eddf7631 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0000900000-15f1c14b0b49330b3e46 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0000900000-15f1c14b0b49330b3e46 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000i-0000900000-15f1c14b0b49330b3e46 | 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 | 16045 |
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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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