BUTETHAL


Synonyms	Butethal Butobarbital Butobarbitone NSC-229336 Neonal Soneryl
Status
Molecule Category	Free-form
UNII	OHZ8QAW6YC
EPA CompTox	DTXSID70227808


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

Structure


InChI Key	STDBAQMTJLUMFW-UHFFFAOYSA-N
Smiles	CCCCC1(CC)C(=O)NC(=O)NC1=O
InChI	InChI=1S/C10H16N2O3/c1-3-5-6-10(4-2)7(13)11-9(15)12-8(10)14/h3-6H2,1-2H3,(H2,11,12,13,14,15)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C10H16N2O3
Molecular Weight	212.25
AlogP	0.94
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	75.27
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	15.0

Related Entries

Cross References

Resources	Reference
ChEBI	134884
ChEMBL	CHEMBL404422
DrugBank	DB01353
DrugCentral	449
FDA SRS	OHZ8QAW6YC
Human Metabolome Database	HMDB0015442
PharmGKB	PA164748035
PubChem	6473
SureChEMBL	SCHEMBL44262
ZINC	ZINC000005514900

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).