Phenobarbital
A member of the class of barbiturates, the structure of which is that of barbituric acid substituted at C-5 by ethyl and phenyl groups. — ChEBI
Safety documents & references
1 indexed referencesFind a product-specific SDS
Safety guides and government classification records are not a manufacturer’s SDS. Match supplier, product number, concentration, physical form, region and revision before using a document.
Identity & molecular properties
Source-linked values| CAS number | 50-06-6 | ChEBI ↗ |
| Molecular formula | C12H12N2O3 | ChEBI ↗ |
| Molar mass | 232.239 g/mol | ChEBI ↗ |
| Monoisotopic mass | 232.08479 Da | ChEBI ↗ |
| Formal charge | 0 | ChEBI ↗ |
| ChEBI identifier | CHEBI:8069 | ChEBI ↗ |
Cross-source molecular data
PubChem| Molar mass | 232.23 g/mol | PubChem ↗ |
| Exact mass | 232.08479225 Da | PubChem ↗ |
| Computed XLogP | 1.5 | PubChem ↗ |
| Topological polar surface area (Ų) | 75.3 | PubChem ↗ |
| H-bond donors | 2 | PubChem ↗ |
| H-bond acceptors | 3 | PubChem ↗ |
| Rotatable bonds | 2 | PubChem ↗ |
PubChem computed values are shown separately from the ChEBI record. An exact InChIKey match was used to connect the records. Molecular descriptors do not describe a supplied product’s purity, particle size or performance.
Names & structural identifiers
Copy any identifierphenobarbital5-ethyl-5-phenylpyrimidine-2,4,6(1H,3H,5H)-trioneDDBREPKUVSBGFI-UHFFFAOYSA-NCCC1(c2ccccc2)C(=O)NC(=O)NC1=OInChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)Names & synonyms
Names are supplied by ChEBI. Trade names and related synonyms may describe a broader product context.
Classification & relationships
ChEBI ontologyRoles recorded in ChEBI
Database role annotations describe reported biological or chemical roles; they are not product approvals or recommendations for use.
Safety classification · Japan
NITE / Japanese governmentPhenobarbital · R06-C-001-JNIOSH
| Endpoint | Reported classification |
|---|---|
| Carcinogenicity | Category 1B |
Selected source-reported endpoints. Other endpoints, rationales and conditions remain in the original classification. Missing or unlisted information does not mean non-hazardous. This is not a global classification or transport decision.
Read the original NITE classificationMass ↔ amount of substance
Calculated from sourced massUses 232.239 g/mol from ChEBI. Assumes the substance described by this record; no purity or concentration correction is applied.
Elemental composition
Theoretical mass fractionsCONHCalculated theoretical mass fractions from the reported formula and PubChem periodic-table atomic masses. These are not assay or purity results.
Research & patent references
Selected source associationsSources & record history
Checked 27 Sep 2026Release 255, 9 September 2026. ChEBI three-star (manually annotated) source entry. View original record ↗ · CC BY 4.0
PubCAS formats source data, connects references and computes explicitly labelled conversions. CAS cross-references are supplied by ChEBI; they do not constitute CAS verification or endorsement.