phenobarbital   Click here for help

GtoPdb Ligand ID: 2804

Synonyms: fenobarbital | Luminal® | phenobarb | phenobarbital sodium | phenobarbitone | phenylethylbarbiturate
Approved drug PDB Ligand
phenobarbital is an approved drug (FDA (no date available))
Compound class: Synthetic organic
Comment: Phenobarbital is also a component of the approved drug barbexaclone
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 75.27
Molecular weight 232.08
XLogP 1.32
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCC1(C(=O)NC(=O)NC1=O)c1ccccc1
Isomeric SMILES CCC1(C(=O)NC(=O)NC1=O)c1ccccc1
InChI InChI=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)
InChI Key DDBREPKUVSBGFI-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (no date available))
WHO Essential Medicine WHO Model List of Essential Medicines (21st List, 2019). Access PDF version.
IUPAC Name Click here for help
5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione
International Nonproprietary Names Click here for help
INN number INN
414 phenobarbital
Synonyms Click here for help
fenobarbital | Luminal® | phenobarb | phenobarbital sodium | phenobarbitone | phenylethylbarbiturate
Database Links Click here for help
BindingDB Ligand 50021437
CAS Registry No. 50-06-6 (source: Scifinder)
ChEBI CHEBI:8069
ChEMBL Ligand CHEMBL40
DrugBank Ligand DB01174
DrugCentral Ligand 2134
GtoPdb PubChem SID 135650817
Immunopaedia Search phenobarbital
PubChem CID 4763
RCSB PDB Ligand UQA
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Wikipedia Phenobarbital