ContaminantDB: Demecarium bromide

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:04:21 UTC

Update Date

2016-11-09 01:15:45 UTC

Accession Number

CHEM018218

Identification

Common Name

Demecarium bromide

Class

Small Molecule

Description

Not Available

Contaminant Sources

HMDB Contaminants - Urine
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₂H₅₂Br₂N₄O₄

Average Molecular Mass

716.600 g/mol

Monoisotopic Mass

714.236 g/mol

CAS Registry Number

56-94-0

IUPAC Name

N,N,N-trimethyl-2-{[methyl({10-[methyl({[2-(trimethylazaniumyl)phenoxy]carbonyl})amino]decyl})carbamoyl]oxy}anilinium dibromide

Traditional Name

N,N,N-trimethyl-2-{[methyl(10-{methyl[2-(trimethylammonio)phenoxycarbonyl]amino}decyl)carbamoyl]oxy}anilinium dibromide

SMILES

[Br-].[Br-].CN(CCCCCCCCCCN(C)C(=O)OC1=CC=CC=C1[N+](C)(C)C)C(=O)OC1=CC=CC=C1[N+](C)(C)C

InChI Identifier

InChI=1S/C32H52N4O4.2BrH/c1-33(31(37)39-29-23-17-15-21-27(29)35(3,4)5)25-19-13-11-9-10-12-14-20-26-34(2)32(38)40-30-24-18-16-22-28(30)36(6,7)8;;/h15-18,21-24H,9-14,19-20,25-26H2,1-8H3;2*1H/q+2;;/p-2

InChI Key

GYJIXUBSGDFDNX-UHFFFAOYSA-L

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenoxy compounds. These are aromatic compounds contaning a phenoxy group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenoxy compounds

Direct Parent

Phenoxy compounds

Alternative Parents

Substituents

Phenoxy compound
Aniline or substituted anilines
Quaternary ammonium salt
Carbamic acid ester
Carbonic acid derivative
Amine
Hydrocarbon derivative
Organic bromide salt
Organic oxide
Organic salt
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	1.5e-05 g/L	ALOGPS
logP	-0.51	ALOGPS
logP	-1.4	ChemAxon
logS	-7.7	ALOGPS
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	59.08 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	185.71 m³·mol⁻¹	ChemAxon
Polarizability	66.97 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	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	splash10-00or-0429300400-74b0d16bb04c6e196280	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0921000000-63a7e3229ad0a4921381	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0900000000-e1dedfb103329fcd6e4a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0036390800-4ce5f70528bc49467081	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0092000000-c7ffb60e7957c3ca935a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0bu3-0194010000-8e5325f278259c19f64d	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

45105092

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

Demecarium bromide (CHEM018218)

Structure for CHEM018218: Demecarium bromide