Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-19 01:30:58 UTC |
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Update Date | 2016-11-09 01:09:15 UTC |
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Accession Number | CHEM003967 |
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Identification |
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Common Name | Pentobarbital sodium |
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Class | Small Molecule |
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Description | |
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Contaminant Sources | - Clean Air Act Chemicals
- HPV EPA 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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Pentobarbital | MeSH | Etaminal | MeSH | Pentobarbitone | MeSH | Pentobarbital sodium | MeSH | Mebumal | MeSH | Ethaminal | MeSH | Nembutal | MeSH | Monosodium salt pentobarbital | MeSH | Pentobarbital, monosodium salt | MeSH | Mebubarbital | MeSH | Diabutal | MeSH | Sagatal | MeSH |
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Chemical Formula | C11H18N2NaO3 |
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Average Molecular Mass | 249.265 g/mol |
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Monoisotopic Mass | 249.121 g/mol |
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CAS Registry Number | 57-33-0 |
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IUPAC Name | sodium 5-ethyl-4,6-dihydroxy-5-(pentan-2-yl)-2,5-dihydropyrimidin-2-one |
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Traditional Name | sodium sagatal |
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SMILES | [Na+].CCCC(C)C1(CC)C(O)=NC(=O)N=C1O |
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InChI Identifier | InChI=1S/C11H18N2O3.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);/q;+1 |
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InChI Key | QGMRQYFBGABWDR-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as barbituric acid derivatives. Barbituric acid derivatives are compounds containing a perhydropyrimidine ring substituted at C-2, -4 and -6 by oxo groups. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Diazines |
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Sub Class | Pyrimidines and pyrimidine derivatives |
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Direct Parent | Barbituric acid derivatives |
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Alternative Parents | |
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Substituents | - Barbiturate
- N-acyl urea
- Ureide
- 1,3-diazinane
- Dicarboximide
- Carbonic acid derivative
- Urea
- Carboxylic acid derivative
- Organic alkali metal salt
- Azacycle
- Organic salt
- Hydrocarbon derivative
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Carbonyl group
- Organic cation
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic 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 | |
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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 | 11514319 |
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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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