ContaminantDB: Terbutaline hemisulfate

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:09:21 UTC

Update Date

2016-11-09 01:15:46 UTC

Accession Number

CHEM018319

Identification

Common Name

Terbutaline hemisulfate

Class

Small Molecule

Description

Not Available

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Brethine	Kegg
Bis(5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol); sulfate	Generator
Bis(5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol); sulphate	Generator
Bis(5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol); sulphuric acid	Generator
Tert-butyl-[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]azanium;sulfuric acid	Generator
Tert-butyl-[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]azanium;sulphate	Generator
Tert-butyl-[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]azanium;sulphuric acid	Generator
Azupharma brand OF terbutaline sulfate	MeSH
Contimit	MeSH
Terbasmin	MeSH
Terbutalin al	MeSH
Terbutaline astrazeneca brand	MeSH
Terbutaline sulfate	MeSH
Aliud brand OF terbutaline sulfate	MeSH
Arubendol	MeSH
Estedi brand OF terbutaline sulfate	MeSH
Monovent	MeSH
Novartis brand OF terbutaline sulfate	MeSH
Taziken	MeSH
Terbutalin ratiopharm	MeSH
Terbuturmant	MeSH
Bricanyl sa	MeSH
Butaliret	MeSH
Dermapharm brand OF terbutaline sulfate	MeSH
Terbutalin stada	MeSH
Ratiopharm brand OF terbutaline sulfate	MeSH
Terbutalin von CT	MeSH
Alpharma brand OF terbutaline sulfate	MeSH
AstraZeneca brand OF terbutaline sulfate	MeSH
Kendrick brand OF terbutaline sulfate	MeSH
Tedipulmo	MeSH
Terbul	MeSH
AstraZeneca brand OF terbutaline	MeSH
Fatol brand OF terbutaline sulfate	MeSH
Pharma-stern brand OF terbutaline sulfate	MeSH
Bricanyl	MeSH
Hexal brand OF terbutaline sulfate	MeSH
Hoechst brand OF terbutaline sulfate	MeSH
Lagap brand OF terbutaline sulfate	MeSH
Lindopharm brand OF terbutaline sulfate	MeSH
Stadapharm brand OF terbutaline sulfate	MeSH
Terbutalin-ratiopharm	MeSH
Terbutaline	MeSH
CT Arzneimittel brand OF terbutaline sulfate	MeSH
Asthmoprotect	MeSH
Brethaire	MeSH
Butalitab	MeSH
CT-Arzneimittel brand OF terbutaline sulfate	MeSH
Bis(5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol)
sulfate
sulphate
sulphuric acid

Chemical Formula

C₂₄H₄₀N₂O₁₀S

Average Molecular Mass

548.650 g/mol

Monoisotopic Mass

548.240 g/mol

CAS Registry Number

23031-32-5

IUPAC Name

bis(5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol); sulfuric acid

Traditional Name

sulfuric acid; bis(terbutaline)

SMILES

OS(O)(=O)=O.CC(C)(C)NCC(O)C1=CC(O)=CC(O)=C1.CC(C)(C)NCC(O)C1=CC(O)=CC(O)=C1

InChI Identifier

InChI=1S/2C12H19NO3.H2O4S/c2*1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8;1-5(2,3)4/h2*4-6,11,13-16H,7H2,1-3H3;(H2,1,2,3,4)

InChI Key

KFVSLSTULZVNPG-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Monocyclic benzene moiety
Organic sulfate salt
Organic sulfuric acid or derivatives
1,2-aminoalcohol
Secondary alcohol
Secondary aliphatic amine
Secondary amine
Organic nitrogen compound
Aromatic alcohol
Organic zwitterion
Organic salt
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Not Available

External Descriptors

Not Available

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	5.84 g/L	ALOGPS
logP	0.55	ALOGPS
logP	0.44	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	8.86	ChemAxon
pKa (Strongest Basic)	9.76	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	72.72 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	63.04 m³·mol⁻¹	ChemAxon
Polarizability	24.43 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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	splash10-0002-0000090000-3d8c664f781bec444e1e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000090000-3d8c664f781bec444e1e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0000090000-3d8c664f781bec444e1e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0000090000-f7f642badd75e867f957	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0000090000-f7f642badd75e867f957	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-0000090000-f7f642badd75e867f957	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

Not Available

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

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

31620

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

Terbutaline hemisulfate (CHEM018319)

Structure for CHEM018319: Terbutaline hemisulfate