| 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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