BUTABARBITAL


Synonyms	Butabarbital Butabarbital ciii Butatab Medarsed Nilox Sec-butobarbitone Secbutabarbital Secbutobarbitone Unicelles
Status
Molecule Category	Free-form
UNII	P0078O25A9
EPA CompTox	DTXSID2022709


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

Structure


InChI Key	ZRIHAIZYIMGOAB-UHFFFAOYSA-N
Smiles	CCC(C)C1(CC)C(=O)NC(=O)NC1=O
InChI	InChI=1S/C10H16N2O3/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C10H16N2O3
Molecular Weight	212.25
AlogP	0.79
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	75.27
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	15.0

Cross References

Resources	Reference
ChEBI	3228
ChEMBL	CHEMBL449
DrugBank	DB00237
DrugCentral	439
FDA SRS	P0078O25A9
Human Metabolome Database	HMDB0014382
Guide to Pharmacology	7137
KEGG	C07827
PharmGKB	PA164743463
SureChEMBL	SCHEMBL79254

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).