Formoterol hemifumarate (CHEM017902)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 04:43:41 UTC
Update Date2026-04-05 16:09:20 UTC
Accession NumberCHEM017902
Identification
Common NameFormoterol hemifumarate
ClassSmall Molecule
DescriptionA fumarate salt prepared from (S,S)-formoterol by reaction of one molecule of fumaric acid for every two molecules of (S,S)-formoterol.
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant Type
  • Human Neurotoxin
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
N-{2-hydroxy-5-[(1S)-1-hydroxy-2-{[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino}ethyl]phenyl}formamide (2E)-but-2-enedioateChEBI
N-{2-hydroxy-5-[(1S)-1-hydroxy-2-{[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino}ethyl]phenyl}formamide (2E)-but-2-enedioic acidGenerator
(S,S)-Formoterol fumaric acidGenerator
ArformoterolMeSH
OxisMeSH
BD 40aMeSH
FormoterolMeSH
3-Formylamino-4-hydroxy-alpha-(N-1-methyl-2-p-methoxyphenethylaminomethyl)benzyl alcohol.hemifumarateMeSH
Formoterol, ((r*,r*)-(+-))-isomerMeSH
ForadilMeSH
EformoterolMeSH
Formoterol fumarate, ((r*,r*)-(+-))-isomerMeSH
(e)-But-2-enedioate;n-[2-hydroxy-5-[(1S)-1-hydroxy-2-[[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]phenyl]formamideGenerator
Formoterol fumarateMeSH
Chemical FormulaC42H52N4O12
Average Molecular Mass804.894 g/mol
Monoisotopic Mass804.358 g/mol
CAS Registry Number43229-80-7
IUPAC NameNot Available
Traditional Namebis(N-{2-hydroxy-5-[(1S)-1-hydroxy-2-{[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino}ethyl]phenyl}carboximidic acid); fumaric acid
SMILES[H]\C(=C(\[H])C(O)=O)C(O)=O.[H][C@](C)(CC1=CC=C(OC)C=C1)NC[C@@]([H])(O)C1=CC(N=CO)=C(O)C=C1.[H][C@](C)(CC1=CC=C(OC)C=C1)NC[C@@]([H])(O)C1=CC(N=CO)=C(O)C=C1
InChI IdentifierInChI=1S/2C19H24N2O4.C4H4O4/c2*1-13(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;5-3(6)1-2-4(7)8/h2*3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22);1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*13-,19+;/m00./s1
InChI KeyOBRNDARFFFHCGE-PERKLWIXSA-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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenethylamines
Direct ParentAmphetamines and derivatives
Alternative Parents
Substituents
  • Amphetamine or derivatives
  • Anilide
  • Phenylpropane
  • Phenoxy compound
  • Anisole
  • Phenol ether
  • Methoxybenzene
  • N-arylamide
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Aralkylamine
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Unsaturated fatty acid
  • Fatty acid
  • Secondary alcohol
  • Secondary carboxylic acid amide
  • Amino acid or derivatives
  • Carboxamide group
  • 1,2-aminoalcohol
  • Secondary amine
  • Carboxylic acid derivative
  • Carboxylic acid
  • Ether
  • Secondary aliphatic amine
  • Amine
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Alcohol
  • Organic nitrogen compound
  • Aromatic alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkNot Available
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.061 g/LALOGPS
logP1.81ALOGPS
logP0.96ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)3.6ChemAxon
pKa (Strongest Basic)9.96ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area94.31 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity98.63 m³·mol⁻¹ChemAxon
Polarizability37.03 ųChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000090-1b3cf44fbb68b80839d0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000090-1b3cf44fbb68b80839d0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0000000090-1b3cf44fbb68b80839d0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000000090-82795772e8a60bb666b9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0000000090-82795772e8a60bb666b9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-0000000090-82795772e8a60bb666b9Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID63109
PubChem Compound ID9832292
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available