ContaminantDB: Pirbuterol hydrochloride

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:01:49 UTC

Update Date

2016-11-09 01:15:44 UTC

Accession Number

CHEM018145

Identification

Common Name

Pirbuterol hydrochloride

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Pyrbuterol	MeSH
Pirbuterol acetate	MeSH
2-Hydroxymethyl-3-hydroxy-6-(1-hydroxy-2-tert-butylamino ethyl)pyridine, dihydrochloride	MeSH
Pirbuterol	MeSH
Maxair	MeSH
Pirbuterol acetate salt	MeSH
Pirbuterol dihydrochloride	MeSH
Pirbuterol sulfate	MeSH
PYRBUTEROL hydrochloride	ChEMBL
CP-24314-1PIRBUTEROL hydrochloride	ChEMBL

Chemical Formula

C₁₂H₂₁ClN₂O₃

Average Molecular Mass

276.760 g/mol

Monoisotopic Mass

276.124 g/mol

CAS Registry Number

38029-10-6

IUPAC Name

6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol hydrochloride

Traditional Name

pirbuterol hydrochloride

SMILES

Cl.CC(C)(C)NCC(O)C1=NC(CO)=C(O)C=C1

InChI Identifier

InChI=1S/C12H20N2O3.ClH/c1-12(2,3)13-6-11(17)8-4-5-10(16)9(7-15)14-8;/h4-5,11,13,15-17H,6-7H2,1-3H3;1H

InChI Key

GPDAJAWUGSTOSA-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as hydroxypyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a hydroxyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Hydroxypyridines

Direct Parent

Hydroxypyridines

Alternative Parents

Substituents

Hydroxypyridine
Aralkylamine
Heteroaromatic compound
1,2-aminoalcohol
Secondary alcohol
Secondary aliphatic amine
Secondary amine
Azacycle
Organic nitrogen compound
Hydrochloride
Aromatic alcohol
Hydrocarbon derivative
Organopnictogen compound
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Amine
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

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	6.22 g/L	ALOGPS
logP	0.38	ALOGPS
logP	-0.66	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	8.79	ChemAxon
pKa (Strongest Basic)	9.59	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	85.61 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	64.74 m³·mol⁻¹	ChemAxon
Polarizability	26.05 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	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	splash10-004i-0090000000-1116a1a0656409ac93c3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0090000000-1116a1a0656409ac93c3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0090000000-1116a1a0656409ac93c3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0090000000-858b83b769aef2356945	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0090000000-858b83b769aef2356945	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-0090000000-858b83b769aef2356945	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

DBSALT000798

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

3061720

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

Pirbuterol hydrochloride (CHEM018145)

Structure for CHEM018145: Pirbuterol hydrochloride