pentobarbitone   Click here for help

GtoPdb Ligand ID: 5480

Synonyms: (±)-pentobarbital | (RS)-pentobarbital | Nembutal® | NSC 28708 | pentobarbital sodium | pentobarbituric acid
Approved drug
pentobarbitone is an approved drug (FDA (1973, prior history not available))
Compound class: Synthetic organic
Comment: Pentobarbital is a racemic mixture of two enantiomers; (R)-pentobarbital and (S)-pentobarbital.
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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 4
Topological polar surface area 75.27
Molecular weight 226.13
XLogP 2.08
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCCC(C1(CC)C(=O)NC(=O)NC1=O)C
Isomeric SMILES CCCC(C1(CC)C(=O)NC(=O)NC1=O)C
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)
InChI Key WEXRUCMBJFQVBZ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (1973, prior history not available))
IUPAC Name Click here for help
5-ethyl-5-(pentan-2-yl)-1,3-diazinane-2,4,6-trione
International Nonproprietary Names Click here for help
INN number INN
703 pentobarbital
Synonyms Click here for help
(±)-pentobarbital | (RS)-pentobarbital | Nembutal® | NSC 28708 | pentobarbital sodium | pentobarbituric acid
Database Links Click here for help
CAS Registry No. 76-74-4
ChEBI CHEBI:7983
ChEMBL Ligand CHEMBL448
DrugBank Ligand DB00312
DrugCentral Ligand 2095
GtoPdb PubChem SID 178102127
PubChem CID 4737
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Wikipedia Pentobarbitone