ContaminantDB: Thiopental sodium

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 03:33:35 UTC

Update Date

2016-11-09 01:15:24 UTC

Accession Number

CHEM016479

Identification

Common Name

Thiopental sodium

Class

Small Molecule

Description

An organic sodium salt having thiopental(1-) as the counter-ion.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Monosodium 5-ethyl-5-(1-methylbutyl) thiobarbiturate	ChEBI
Penthiobarbital sodium	ChEBI
Sodium (+-)-5-ethyl-5-(1-methylbutyl)-2-thiobarbiturate	ChEBI
Sodium 5-ethyl-5-(1-methylbutyl)-2-thiobarbiturate	ChEBI
Sodium pentothal	ChEBI
Sodium pentothiobarbital	ChEBI
Sodium thiopental	ChEBI
Sodium thiopentobarbital	ChEBI
Sodium thiopentone	ChEBI
Thiopental sodique	ChEBI
Thiopentalum natricum	ChEBI
Thiopentone sodium	ChEBI
Tiopental sodico	ChEBI
Pentothal	Kegg
Monosodium 5-ethyl-5-(1-methylbutyl) thiobarbituric acid	Generator
Sodium (+-)-5-ethyl-5-(1-methylbutyl)-2-thiobarbituric acid	Generator
Sodium 5-ethyl-5-(1-methylbutyl)-2-thiobarbituric acid	Generator
Sodium;5-ethyl-5-pentan-2-yl-2-sulphanylidenepyrimidin-3-ide-4,6-dione	Generator
Monosodium 5-ethyl-5-(1-methylbutyl) thiobarbitate	Generator
Monosodium 5-ethyl-5-(1-methylbutyl) thiobarbitic acid	Generator
Sodium (+-)-5-ethyl-5-(1-methylbutyl)-2-thiobarbitate	Generator
Sodium (+-)-5-ethyl-5-(1-methylbutyl)-2-thiobarbitic acid	Generator
Sodium 5-ethyl-5-(1-methylbutyl)-2-thiobarbitate	Generator
Sodium 5-ethyl-5-(1-methylbutyl)-2-thiobarbitic acid	Generator
Abbott brand OF thiopental sodium	MeSH
Pentothal sodico	MeSH
Sodipental	MeSH
Thiopental sodium	MeSH
Thiopentone	MeSH
Nesdonal	MeSH
Pharmtech brand OF thiopental sodium	MeSH
Thiopentobarbital	MeSH
Merial brand OF thiopental sodium	MeSH
Rhone merieux brand OF thiopental sodium	MeSH
Thionembutal	MeSH
Tiobarbital braun	MeSH
Pisa brand OF thiopental sodium	MeSH
Thiomebumal	MeSH
Trapanal	MeSH
Bomathal	MeSH
Braun brand OF thiopental sodium	MeSH
Thiopental	MeSH
Altana pharma brand OF thiopental sodium	MeSH
Nycomed brand OF thiopental sodium	MeSH
Penthiobarbital	MeSH
Thiopental nycomed	MeSH

Chemical Formula

C₁₁H₁₇N₂NaO₂S

Average Molecular Mass

264.320 g/mol

Monoisotopic Mass

264.091 g/mol

CAS Registry Number

71-73-8

IUPAC Name

sodium 5-ethyl-6-hydroxy-5-(pentan-2-yl)-2-sulfanylidene-2,5-dihydropyrimidin-4-olate

Traditional Name

sodium 5-ethyl-6-hydroxy-5-(pentan-2-yl)-2-sulfanylidenepyrimidin-4-olate

SMILES

[Na+].CCCC(C)C1(CC)C(O)=NC(=S)N=C1[O-]

InChI Identifier

InChI=1S/C11H18N2O2S.Na/c1-4-6-7(3)11(5-2)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

AWLILQARPMWUHA-UHFFFAOYSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as thiobarbituric acid derivatives. These are organic compounds containing a 2-thioxodihydropyrimidine-4,6(1H,5H)-dione skeleton.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Thiobarbituric acid derivatives

Alternative Parents

Substituents

Thiobarbiturate
1,3-diazinane
Carboxylic acid derivative
Carbene-type 1,3-dipolar compound
Organic 1,3-dipolar compound
Organic alkali metal salt
Azacycle
Organic sodium salt
Organic salt
Carbonyl group
Organic oxygen compound
Organosulfur compound
Organooxygen compound
Organic nitrogen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

organic sodium salt (CHEBI:9561 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.049 g/L	ALOGPS
logP	2.95	ALOGPS
logP	3.52	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	2.08	ChemAxon
pKa (Strongest Basic)	-6.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	68.01 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	77.19 m³·mol⁻¹	ChemAxon
Polarizability	25.23 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-7190000000-281e60225acc2763f61a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05mo-7490000000-472d45b998d38154fab9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-9000000000-4872d3454b31830af416	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-2490000000-a9da66eb272cf544bcd6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-9b31aadd0212f976f3ac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-1a3b06bf74cac1e928db	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DBSALT001409

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Thiopental

Chemspider ID

Not Available

ChEBI ID

9561

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Thiopental sodium (CHEM016479)

Structure for CHEM016479: Thiopental sodium