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Clenhexyl (hydrochloride)

CAT: 0804-HY-160542Size: 1 EachDry Ice: NoHazardous: No
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Description
Clenhexyl hydrochloride is a urinary metabolite useful for quantitative screening in doping control screening programs[1].
CAS Number
37162-93-9
UNSPSC
12352005
Target
Endogenous Metabolite
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/clenhexyl-hydrochloride.html
Solubility
10 mM in DMSO
Smiles
ClC1=C(N)C(Cl)=CC(C(CNC2CCCCC2)O)=C1.[H]Cl
Molecular Formula
C14H21Cl3N2O
Molecular Weight
339.69
References & Citations
[1]Peters RJ, et al. Generic sample preparation combined with high-resolution liquid chromatography-time-of-flight mass spectrometry for unification of urine screening in doping-control laboratories. Anal Bioanal Chem. 2010 Apr;396 (7) :2583-98.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Clenhexyl (hydrochloride)
CAS Number37162-93-9
PubChem CID171038200
IUPAC Name1-(4-amino-3,5-dichlorophenyl)-2-(cyclohexylamino)ethanol;hydrochloride
Molecular FormulaC14H21Cl3N2O
Molecular Weight339.7
Topological Polar Surface Area58.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count20
Formal Charge0
Complexity262
SMILES
C1CCC(CC1)NCC(C2=CC(=C(C(=C2)Cl)N)Cl)O.Cl
InChI
InChI=1S/C14H20Cl2N2O.ClH/c15-11-6-9(7-12(16)14(11)17)13(19)8-18-10-4-2-1-3-5-10;/h6-7,10,13,18-19H,1-5,8,17H2;1H
InChIKey
NIEFTTTUMIPUES-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Clenhexyl (hydrochloride)
CAS: 37162-93-9
CID: 171038200
Formula: C14H21Cl3N2O
MW: 339.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight339.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass338.071946
Monoisotopic Mass338.071946
Topological Polar Surface Area58.3 Ų
Heavy Atom Count20
Formal Charge0
Complexity262
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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