SECOBARBITAL


Synonyms	(rs)-secobarbital Evronal Hypotrol Immenox Meballymal Quinalbarbital Secobarbital Secobarbital cii Secobarbital sodium free acid Secobarbitone Seconal Somatarax
Status
Molecule Category	UNKNOWN
ATC	N05CA06
UNII	1P7H87IN75
EPA CompTox	DTXSID6044145


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

Structure


InChI Key	KQPKPCNLIDLUMF-UHFFFAOYSA-N
Smiles	C=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O
InChI	InChI=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)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C12H18N2O3
Molecular Weight	238.29
AlogP	1.35
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	75.27
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	17.0

Related Entries

Cross References

Resources	Reference
ChEBI	9073
ChEMBL	CHEMBL447
DrugBank	DB00418
DrugCentral	2428
FDA SRS	1P7H87IN75
Human Metabolome Database	HMDB0014562
Guide to Pharmacology	7615
PubChem	5193
SureChEMBL	SCHEMBL80734

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).