Chemical substance record

Pentobarbital

76-74-4C₁₁H₁₈N₂O₃226.276 g/mol

Organic/Inorganic Small MoleculeChEBI source record

A member of the class of barbiturates, the structure of which is that of barbituric acid substituted at C-5 by ethyl and sec-pentyl groups. — ChEBI

Safety references

Safety documents & references

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Identity & molecular properties

Source-linked values

CAS number	76-74-4	ChEBI ↗
Molecular formula	C₁₁H₁₈N₂O₃	ChEBI ↗
Molar mass	226.276 g/mol	ChEBI ↗
Monoisotopic mass	226.13174 Da	ChEBI ↗
Formal charge	0	ChEBI ↗
ChEBI identifier	CHEBI:7983	ChEBI ↗

Cross-source molecular data

PubChem

Molar mass	226.27 g/mol	PubChem ↗
Exact mass	226.13174244 Da	PubChem ↗
Computed XLogP	2.1	PubChem ↗
Topological polar surface area (Å²)	75.3	PubChem ↗
H-bond donors	2	PubChem ↗
H-bond acceptors	3	PubChem ↗
Rotatable bonds	4	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

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Source preferred name

pentobarbital

IUPAC name

5-ethyl-5-(pentan-2-yl)pyrimidine-2,4,6(1H,3H,5H)-trione

InChIKey

WEXRUCMBJFQVBZ-UHFFFAOYSA-N

SMILES

CCCC(C)C1(CC)C(=O)NC(=O)NC1=O

InChI

InChI=1S/C11H18N2O3/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)

Names & synonyms

5-ethyl-5-(pentan-2-yl)pyrimidine-2,4,6(1H,3H,5H)-trione

Names are supplied by ChEBI. Trade names and related synonyms may describe a broader product context.

Classification & relationships

ChEBI ontology

barbituratesChEBI parent class · 22693 ↗

organic heterocyclic compound organic molecular entity

Roles recorded in ChEBI

cardiovascular drugneuroprotective agentGABAA receptor agonist

Database role annotations describe reported biological or chemical roles; they are not product approvals or recommendations for use.

Mass ↔ amount of substance

Calculated from sourced mass

Amount

Input unit

Equivalent amount

0.00441938 mol

Uses 226.276 g/mol from ChEBI. Assumes the substance described by this record; no purity or concentration correction is applied.

Elemental composition

Theoretical mass fractions

C

Carbon · 11 atoms

58.39%

O

Oxygen · 3 atoms

21.21%

N

Nitrogen · 2 atoms

12.38%

H

Hydrogen · 18 atoms

8.02%

Calculated 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 associations

The pharmacophore hypotheses of I(Kr) potassium channel blockers: novel class III antiarrhythmic agents. ↗Bioorganic & medicinal chemistry letters · 2004 Sep 20 · PMID 15324906

Synthesis, structure-activity relationships at the GABA(A) receptor in rat brain, and differential electrophysiological profile at the recombinant human GABA(A) receptor of a series of substituted 1,2-diphenylimidazoles. ↗Journal of medicinal chemistry · 2005 Apr 7 · PMID 15801854

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Sources & record history

Checked 27 Sep 2026

Identity, formula, mass, synonyms & ontologyEMBL-EBI ChEBI · CHEBI:7983

Release 255, 9 September 2026. ChEBI three-star (manually annotated) source entry. View original record ↗ · CC BY 4.0

Additional molecular descriptorsNCBI PubChem · CID 4737 · retrieved 2026-09-27

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.

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