ContaminantDB: Clenbuterol

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

Record Information

Version

1.0

Creation Date

2016-05-22 03:39:00 UTC

Update Date

2016-11-09 01:15:26 UTC

Accession Number

CHEM016635

Identification

Common Name

Clenbuterol

Class

Small Molecule

Description

A substituted aniline that is 2,6-dichloroaniline in which the hydrogen at position 4 has been replaced by a 2-(tert-butylamino)-1-hydroxyethyl group.

Contaminant Sources

FooDB Chemicals
HMDB Contaminants - Urine
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(+-)-Clenbuterol	ChEBI
1-(4-Amino-3,5-dichloro-phenyl)-2-tert-butylamino-ethanol	ChEBI
4-Amino-3,5-dichloro-alpha-(((1,1-dimethylethyl)amino)methyl)benzenemethanol	ChEBI
4-Amino-alpha-((tert-butylamino)methyl)-3,5-dichlorobenzyl alcohol	ChEBI
Clenbuterolum	ChEBI
Contraspasmin	Kegg
Planipart	Kegg
4-Amino-3,5-dichloro-a-(((1,1-dimethylethyl)amino)methyl)benzenemethanol	Generator
4-Amino-3,5-dichloro-α-(((1,1-dimethylethyl)amino)methyl)benzenemethanol	Generator
4-Amino-a-((tert-butylamino)methyl)-3,5-dichlorobenzyl alcohol	Generator
4-Amino-α-((tert-butylamino)methyl)-3,5-dichlorobenzyl alcohol	Generator
NAB 365	HMDB
NAB-365	HMDB

Chemical Formula

C₁₂H₁₈Cl₂N₂O

Average Molecular Mass

277.190 g/mol

Monoisotopic Mass

276.080 g/mol

CAS Registry Number

37148-27-9

IUPAC Name

1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethan-1-ol

Traditional Name

clenbuterol

SMILES

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

InChI Identifier

InChI=1S/C12H18Cl2N2O/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

STJMRWALKKWQGH-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Halobenzenes

Direct Parent

Dichlorobenzenes

Alternative Parents

Substituents

1,3-dichlorobenzene
Aniline or substituted anilines
Aralkylamine
Aryl chloride
Aryl halide
1,2-aminoalcohol
Secondary alcohol
Secondary aliphatic amine
Secondary amine
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organic nitrogen compound
Aromatic alcohol
Alcohol
Organic oxygen compound
Amine
Organopnictogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

substituted aniline (CHEBI:174690 )
secondary amino compound (CHEBI:174690 )
dichlorobenzene (CHEBI:174690 )
primary arylamine (CHEBI:174690 )
ethanolamines (CHEBI:174690 )
amino alcohol (CHEBI:174690 )

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	0.11 g/L	ALOGPS
logP	2.94	ALOGPS
logP	2.33	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	14.06	ChemAxon
pKa (Strongest Basic)	9.63	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	73.38 m³·mol⁻¹	ChemAxon
Polarizability	28.81 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-9420000000-6706d3b9f245093754ba	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-03di-6090000000-db6af9c796c9356caa5b	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
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0zfr-0690000000-4ea9999e9adf3d869e7d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0pb9-0090000000-4787e85eeb46d25e48eb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0udi-0090000000-9081f080310110b928b2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0uyi-0970000000-180db1557f9de0905570	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0159-0900000000-5607a3961d5b1b526aca	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0159-0900000000-f99c3fbb74f4657c8588	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-00lr-0900000000-1b8353b766cd0eb328a2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0f8c-1900000000-b34f6b0fe72dbe12dc7b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0zgl-4900000000-85c1e6d67f6eb7f4660c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0udi-9600000000-6d5ae5d64081ef26b128	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-00lr-0900000000-6e69d6ed399695f44359	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0159-0900000000-e5a234f9afe1534bd83d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0uyi-0970000000-fab570c56d3251b69f18	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0159-0900000000-6f1e9c513bde422e7d37	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - -1V, Positive	splash10-0zfr-0690000000-61d68dbf4b20023728b4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-0pb9-0090000000-cc9ec95ef97dcc5c8bfd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0udi-0090000000-f200945f902162b6004c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a6r-0090000000-acf898225ec20e842ace	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0zg0-1290000000-aa684358fbffa4f3acfb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0k9i-6960000000-debe05c32ecf29e7984a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-1090000000-e97792f89d018fba93a2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0adi-3290000000-864348c3a99c8de29569	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0abi-6910000000-cf0a09b5733af5af5dd0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ufr-0090000000-13ede0532cedbde301dc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0090000000-8fd025197f960a2af4a7	Spectrum