ContaminantDB: Brombuterol

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (25)XML

Record Information

Version

1.0

Creation Date

2016-06-03 13:44:41 UTC

Update Date

2026-08-18 19:30:45 UTC

Accession Number

CHEM045837

Identification

Common Name

Brombuterol

Class

Small Molecule

Description

Brombuterol belongs to the aniline and substituted anilines, a subclass of benzene and substituted derivatives within the organic compounds. It is a benzenoid with the chemical formula C12H18Br2N2O and an average molecular weight of 366.10 g/mol.

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Brombuterol monohydrochloride	MeSH
Bromobuterol	MeSH

Chemical Formula

C₁₂H₁₈Br₂N₂O

Average Molecular Mass

366.097 g/mol

Monoisotopic Mass

363.979 g/mol

CAS Registry Number

41937-02-4

IUPAC Name

1-(4-amino-3,5-dibromophenyl)-2-(tert-butylamino)ethanol

Traditional Name

1-(4-amino-3,5-dibromophenyl)-2-(tert-butylamino)ethanol

SMILES

CC(C)(C)NCC(O)C1=CC(Br)=C(N)C(Br)=C1

InChI Identifier

InChI=1S/C12H18Br2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3

InChI Key

PLFUBWPEUSILSL-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 2-bromoanilines. These are organic compounds that contain an aniline carrying a bromine atom at the C2-position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Aniline and substituted anilines

Direct Parent

2-bromoanilines

Alternative Parents

Substituents

2-bromoaniline
Bromobenzene
Aralkylamine
Halobenzene
Aryl bromide
Aryl halide
1,2-aminoalcohol
Secondary alcohol
Secondary aliphatic amine
Secondary amine
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organobromide
Organohalogen compound
Primary amine
Aromatic alcohol
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Amine
Alcohol
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	0.023 g/L	ALOGPS
logP	2.75	ALOGPS
logP	2.66	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	14.1	ChemAxon
pKa (Strongest Basic)	9.66	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	58.28 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	79.02 m³·mol⁻¹	ChemAxon
Polarizability	30.69 Å³	ChemAxon
Number of Rings	1	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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01ot-0009000000-76e06b3ff254381edd80	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006y-1098000000-ad365bf2a7251f54eea3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05fu-5091000000-0f9517c7bcf1d96b2f50	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1009000000-8607255fbeed229f36fa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03kc-3029000000-3173f7385885cf4ede89	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006t-6090000000-008214a785178016951e	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

3084849

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

Brombuterol (CHEM045837)

Structure for CHEM045837: Brombuterol