ContaminantDB: Procaterol

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:16:30 UTC

Update Date

2016-11-09 01:15:48 UTC

Accession Number

CHEM018479

Identification

Common Name

Procaterol

Class

Small Molecule

Description

A long-acting beta-2-adrenergic receptor agonist. It is a potent bronchodilator that may be administered orally or by aerosol inhalation.

Contaminant Sources

HMDB Contaminants - Urine
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(R,s)-(+-)-8-hydroxy-5-(1-hydroxy-2-((1-methylethyl)amino)butyl)-2(1H)-quinolinone	HMDB
Pro-air	HMDB
Procaterol hydrochloride	HMDB
Procaterol monohydrochloride	HMDB
Procaterol monohydrochloride, (r,s)-(-)-isomer	HMDB
Hydrochloride, procaterol	HMDB
Procaterol monohydrochloride, (r,s)-(+)-isomer	HMDB
Procaterol, (r,r)-(+-)-isomer	HMDB
Pro air	HMDB
ProAir	HMDB
Monohydrochloride, procaterol	HMDB
Procaterol monohydrochloride, (r,r)-(+)-isomer	HMDB
Procaterol monohydrochloride, (r,r)-(+-)-isomer	HMDB
Procaterol monohydrochloride, (r,r)-(-)-isomer	HMDB
Procaterol, (r,s)-(-)-isomer	HMDB
Procaterol	MeSH

Chemical Formula

C₁₆H₂₂N₂O₃

Average Molecular Mass

290.358 g/mol

Monoisotopic Mass

290.163 g/mol

CAS Registry Number

72332-33-3

IUPAC Name

8-hydroxy-5-[(1R,2S)-1-hydroxy-2-[(propan-2-yl)amino]butyl]-1,2-dihydroquinolin-2-one

Traditional Name

Pro-Air

SMILES

CC[C@H](NC(C)C)[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1

InChI Identifier

InChI=1S/C16H22N2O3/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20)/t12-,16+/m0/s1

InChI Key

FKNXQNWAXFXVNW-BLLLJJGKSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Quinolones and derivatives

Direct Parent

Hydroquinolones

Alternative Parents

Substituents

Dihydroquinolone
8-hydroxyquinoline
Dihydroquinoline
1-hydroxy-2-unsubstituted benzenoid
Pyridinone
Aralkylamine
Pyridine
Benzenoid
Heteroaromatic compound
1,2-aminoalcohol
Lactam
Secondary alcohol
Azacycle
Secondary aliphatic amine
Secondary amine
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Alcohol
Organic oxide
Aromatic alcohol
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.33 g/L	ALOGPS
logP	1.28	ALOGPS
logP	0.88	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	8.52	ChemAxon
pKa (Strongest Basic)	9.88	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	81.59 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	84.58 m³·mol⁻¹	ChemAxon
Polarizability	31.69 Å³	ChemAxon
Number of Rings	2	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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0k96-9850000000-0e0d38f482ffc8f878ff	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0l1i-9207500000-609de6c83961abc63757	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00dl-0090000000-45681fdc7f6d9b3d4862	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00ec-1190000000-e120aada9eb63ff0affe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-08fu-9730000000-393abf96681437f84331	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-63f9f3f6d3958d1cd1a9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00dr-1290000000-1b41d382c48f8cb528e4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9530000000-20aca0ea8fe59790ce92	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0090000000-a6b51079c6e0ef413457	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01qc-2290000000-b724cd9230b3ba331a71	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-08fu-9430000000-ec4f9cd1f52b26ae03b2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-8beee817dd5108cbf1de	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-022i-1590000000-a2f858e4c7acfd741391	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01q4-9420000000-ab3184de9bec1620ddbb	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

DB01366

HMDB ID

HMDB0015453

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

Chemspider ID

ChEBI ID

PubChem Compound ID

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

Procaterol (CHEM018479)

Structure for CHEM018479: Procaterol