RefMet Compound Details
| RefMet ID, RefMet name, exact mass and formula | ||
| RefMet ID | RM0043133 | |
|---|---|---|
| RefMet name | Butalbital | |
| Systematic name | 5-(2-methylpropyl)-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione | |
| Synonyms | PubChem Synonyms | |
| Exact mass | 224.116092 (neutral) | Calculate m/z:
View other RefMet entries with this exact (neutral) mass: +/- 0.05 amu +/- 0.1 amu +/- 0.2 amu +/- 0.5 amu |
| Formula | C11H16N2O3 | View other entries in RefMet with this formula |
| Molecular descriptors | ||
| Molfile | 42643 (Download molfile/View MW Metabolite Database details) | |
| InChI | InChI=1S/C11H16N2O3/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16) | |
| InChIKey | UZVHFVZFNXBMQJ-UHFFFAOYSA-N | View other enantiomers/diastereomers of this metabolite in RefMet |
| SMILES | C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O
Run Tanimoto similarity search (with similarity coefficient >=0.6) | |
| Chemical/Biochemical Classification | ||
| Super Class | Nucleic acids | |
| Main Class | Pyrimidines | |
| Sub Class | Barbituric acid derivatives | |
| Distribution of Butalbital in NMDR studies | ||
| Species | Plot Species distribution | |
| Sample source | Plot Sample source(tissue) distribution | |
| Platform | Platform (MS/NMR) used for detection | |
| Chromatography | Chromatography methods used for detection | |
| Studies | NMDR Studies reporting Butalbital | |
| External Links | ||
| Pubchem CID | 2481 | |
| ChEBI ID | 102524 | |
| HMDB ID | HMDB0014386 | |
| Chemspider ID | 2387 | |
| EPA CompTox | DTXCID302711 | |
| Spectral data for Butalbital standards | ||
| MassBank(EU) | View MS spectra | |
| Structural annotation level | ||
| Annotation level | 1 (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition) | |
