ContaminantDB: Formoterol

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

Record Information

Version

1.0

Creation Date

2016-05-25 18:24:08 UTC

Update Date

2016-11-09 01:17:27 UTC

Accession Number

CHEM022214

Identification

Common Name

Formoterol

Class

Small Molecule

Description

A phenylethanoloamine having 4-hydroxy and 3-formamido substituents on the phenyl ring and an N-(4-methoxyphenyl)propan-2-yl substituent.

Contaminant Sources

HMDB Contaminants - Urine
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2'-Hydroxy-5'-(1-hydroxy-2-((p-methoxy-alpha-methylphenethyl)amino)ethyl)formanilide	ChEBI
2'-Hydroxy-5'-{1-hydroxy-2-[(p-methoxy-alpha-methylphenethyl)amino]ethyl}formanilide	ChEBI
N-[2-Hydroxy-5-(1-hydroxy-2-{[2-(4-methoxyphenyl)-1-methylethyl]amino}ethyl)phenyl]formamide	ChEBI
Oxis	Kegg
2'-Hydroxy-5'-(1-hydroxy-2-((p-methoxy-a-methylphenethyl)amino)ethyl)formanilide	Generator
2'-Hydroxy-5'-(1-hydroxy-2-((p-methoxy-α-methylphenethyl)amino)ethyl)formanilide	Generator
2'-Hydroxy-5'-{1-hydroxy-2-[(p-methoxy-a-methylphenethyl)amino]ethyl}formanilide	Generator
2'-Hydroxy-5'-{1-hydroxy-2-[(p-methoxy-α-methylphenethyl)amino]ethyl}formanilide	Generator
Formoterol fumarate	HMDB
BD 40a	MeSH, HMDB
Foradil	MeSH, HMDB
3-formylamino-4-Hydroxy-alpha-(N-1-methyl-2-P-methoxyphenethylaminomethyl)benzyl alcohol.hemifumarate	MeSH, HMDB
Formoterol fumarate, ((r,r)-(+-))-isomer	MeSH, HMDB
Formoterol, ((r,r)-(+-))-isomer	MeSH, HMDB
Arformoterol	MeSH, HMDB
Eformoterol	MeSH, HMDB
Formoterol	MeSH

Chemical Formula

C₁₉H₂₄N₂O₄

Average Molecular Mass

344.405 g/mol

Monoisotopic Mass

344.174 g/mol

CAS Registry Number

73573-87-2

IUPAC Name

N-[2-hydroxy-5-(1-hydroxy-2-{[1-(4-methoxyphenyl)propan-2-yl]amino}ethyl)phenyl]formamide

Traditional Name

formoterol

SMILES

COC1=CC=C(CC(C)NCC(O)C2=CC(NC=O)=C(O)C=C2)C=C1

InChI Identifier

InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)

InChI Key

BPZSYCZIITTYBL-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenethylamines

Direct Parent

Amphetamines and derivatives

Alternative Parents

Substituents

Amphetamine or derivatives
Phenylpropane
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aralkylamine
Secondary alcohol
1,2-aminoalcohol
Organic 1,3-dipolar compound
Secondary amine
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid
Carboximidic acid derivative
Secondary aliphatic amine
Ether
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Alcohol
Organic nitrogen compound
Organopnictogen compound
Aromatic alcohol
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

phenylethanolamines (CHEBI:63082 )
secondary alcohol (CHEBI:63082 )
phenols (CHEBI:63082 )
formamides (CHEBI:63082 )
secondary amino compound (CHEBI:63082 )

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	0.042 g/L	ALOGPS
logP	1.91	ALOGPS
logP	1.06	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	8.61	ChemAxon
pKa (Strongest Basic)	9.81	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	90.82 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	97.87 m³·mol⁻¹	ChemAxon
Polarizability	36.56 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	splash10-00or-2902000000-10d83ebb89a446028d15	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0079-2292500000-9ebcbc24126de8f01b40	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-0002-0390000000-7545e52cb071c4488f02	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-006t-0901000000-266a645f78599b3cf91c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00mk-0119000000-960431f56a40133b8573	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002b-0937000000-93717c858174f9fabf66	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0900000000-d7f4b9eb1c7882357173	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004l-4209000000-f9910c5b8f497127e7ca	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03fu-3619000000-7dd84dcd46e229246839	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002f-9400000000-58f5ee81bd6c210528d7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002b-0059000000-c0053d7ff48e5b7bf21e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05bb-0797000000-ccdaa7ef72717418b1b7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-022c-1911000000-a90ad156589941d202e7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0007-0039000000-690e9c11e66c66a1a005	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0007-3795000000-80c4a6628c8460481d11	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0017-5391000000-9e5db81cdfc6dd49e8ea	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

DB00983

HMDB ID

HMDB0259705

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

Formoterol

Chemspider ID

3292

ChEBI ID

63082

PubChem Compound ID

Not Available

Kegg Compound ID

C07805

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Formoterol (CHEM022214)

Structure for CHEM022214: Formoterol