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CHEBI:9073 - secobarbital

ChEBI IDCHEBI:9073
ChEBI Namesecobarbital
Stars
DefinitionA member of the class of barbiturates that is barbituric acid in which the hydrogens at position 5 are substituted by prop-2-en-1-yl and pentan-2-yl groups.
Last Modified22 February 2017
DownloadsMolfile

FormulaC12H18N2O3
Net Charge0
Average Mass238.287
Monoisotopic Mass238.13174
SMILESC=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O
InChIInChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)
InChIKeyKQPKPCNLIDLUMF-UHFFFAOYSA-N

Wikipedia
Roles Classification

ChEBI Ontology
IUPAC Name 
5-(pentan-2-yl)-5-(prop-2-en-1-yl)-pyrimidine-2,4,6(1H,3H,5H)-trione
INNs  Source
secobarbitalum  laChemIDplus
secobarbitalChemIDplus
Synonyms  Source
5-allyl-5-(1-methylbutyl)pyrimidine-2,4,6(1H,3H,5H)-trioneIUPAC
secobarbitalNIST Chemistry WebBook
SeconalChemIDplus
5-allyl-5-(1-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidinetrioneNIST Chemistry WebBook
5-allyl-5-(1-methylbutyl)barbituric acidNIST Chemistry WebBook
5-(1-methylbutyl)-5-(2-propenyl)-2,4,6(1H,3H,5H)-pyrimidinetrioneChemIDplus
Manual XrefsDatabases
D00430KEGG DRUG
DB00418DrugBank
SecobarbitalWikipedia
HMDB0014562HMDB
2428DrugCentral
Registry NumbersSources
Gmelin:283703Gmelin
Reaxys:225330Reaxys
CAS:76-73-3ChemIDplus
CAS:76-73-3NIST Chemistry WebBook