ContaminantDB: Flutropium bromide

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:36:28 UTC

Update Date

2016-11-09 01:16:05 UTC

Accession Number

CHEM019890

Identification

Common Name

Flutropium bromide

Class

Small Molecule

Description

Not Available

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₄H₂₉BrFNO₃

Average Molecular Mass

478.402 g/mol

Monoisotopic Mass

477.131 g/mol

CAS Registry Number

63516-07-4

IUPAC Name

(1R,3S,5S)-8-(2-fluoroethyl)-3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octan-8-ium bromide

Traditional Name

(1R,3S,5S)-8-(2-fluoroethyl)-3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octan-8-ium bromide

SMILES

[Br-].[H][C@]12CC[C@]([H])(C[C@@]([H])(C1)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1)[N+]2(C)CCF

InChI Identifier

InChI=1S/C24H29FNO3.BrH/c1-26(15-14-25)20-12-13-21(26)17-22(16-20)29-23(27)24(28,18-8-4-2-5-9-18)19-10-6-3-7-11-19;/h2-11,20-22,28H,12-17H2,1H3;1H/q+1;/p-1/t20-,21+,22+,26?;

InChI Key

FNUZASGZEHGWQM-XDKPLUGXSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Tropane alkaloid
Piperidine
N-alkylpyrrolidine
Pyrrolidine
Quaternary ammonium salt
Tertiary alcohol
Tetraalkylammonium salt
Carboxylic acid ester
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Amine
Organopnictogen compound
Alkyl halide
Alkyl fluoride
Alcohol
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Aromatic alcohol
Organic nitrogen compound
Organic oxide
Organic zwitterion
Carbonyl group
Organic bromide salt
Organic salt
Hydrocarbon derivative
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	0.00044 g/L	ALOGPS
logP	1.55	ALOGPS
logP	-0.71	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	11.05	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	121.1 m³·mol⁻¹	ChemAxon
Polarizability	42.86 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004r-0950600000-aeee25e58983463be3d9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0w29-1590200000-4096fd35155a2bfea0c5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-007o-3920000000-dfc26f1720129ef9c7f7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03fr-0290400000-45d01e18e1ce754b0e6f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-06vi-3980300000-39b8bab38ef6af089aa4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a6r-4940000000-92badcce25a59a244666	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

Not Available

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

Flutropium bromide (CHEM019890)

Structure for CHEM019890: Flutropium bromide