BARBITAL


Synonyms	Barbital Barbitone Diemal Diethylbarbituric acid NSC-31352
Status
Molecule Category	UNKNOWN
ATC	N05CA04
UNII	5WZ53ENE2P
EPA CompTox	DTXSID5022643


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	FTOAOBMCPZCFFF-UHFFFAOYSA-N
Smiles	CCC1(CC)C(=O)NC(=O)NC1=O
InChI	InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C8H12N2O3
Molecular Weight	184.19
AlogP	0.16
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	75.27
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	13.0

Related Entries

Cross References

Resources	Reference
ChEBI	31252
ChEMBL	CHEMBL444
DrugBank	DB01483
DrugCentral	289
FDA SRS	5WZ53ENE2P
PharmGKB	PA448538
PubChem	2294
SureChEMBL	SCHEMBL43818
ZINC	ZINC000013545632

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).