EcoDrugPlus


Synonyms	Amobarbital sodium Amobarbital sodium for injection Amobarbital sodium salt Amytal sodium Sod amytal Talamo
Status
Molecule Category	Salt-form
UNII	G0313KNC7D
EPA CompTox	DTXSID40213975

Synonyms

Amobarbital sodium

Amobarbital sodium for injection

Amobarbital sodium salt

Amytal sodium

Sod amytal

Talamo

Status

Molecule Category

Salt-form

UNII

G0313KNC7D

EPA CompTox

DTXSID40213975


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


InChI Key	BNHGKKNINBGEQL-UHFFFAOYSA-M
Smiles	CCC1(CCC(C)C)C(=O)N=C([O-])NC1=O.[Na+]
InChI	InChI=1S/C11H18N2O3.Na/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);/q;+1/p-1

InChI Key

BNHGKKNINBGEQL-UHFFFAOYSA-M

Smiles

CCC1(CCC(C)C)C(=O)N=C([O-])NC1=O.[Na+]

InChI

InChI=1S/C11H18N2O3.Na/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);/q;+1/p-1

Property Name	Value
Molecular Formula	C11H17N2NaO3
Molecular Weight	248.26
AlogP	1.39
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	78.76
Molecular species	ACID
Aromatic Rings	0.0
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C11H17N2NaO3

Molecular Weight

248.26

AlogP

1.39

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

78.76

Molecular species

ACID

Aromatic Rings

0.0

Heavy Atoms

16.0

Resources	Reference
ChEMBL	CHEMBL2105941
FDA SRS	G0313KNC7D
PubChem	13389383
SureChEMBL	SCHEMBL1476423

Resources

Reference

ChEMBL

FDA SRS

PubChem

SureChEMBL


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).

AMOBARBITAL SODIUM

Structure

Physicochemical Descriptors

Cross References