ContaminantDB: Selegiline hydrochloride

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

Record Information

Version

1.0

Creation Date

2016-05-22 04:48:38 UTC

Update Date

2016-11-09 01:15:42 UTC

Accession Number

CHEM017988

Identification

Common Name

Selegiline hydrochloride

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(-)-Phenylisopropylmethylpropynylamine	ChEBI
Eldepryl	ChEBI
Selegiline HCL	ChEBI
Zelapar	ChEBI
Deprenalin	MeSH
Deprenil	MeSH
Deprenyl	MeSH
Emsam	MeSH
Selegiline hydrochloride, (R,S)-isomer	MeSH
Yumex	MeSH
Humex	MeSH
Hydrochloride, selegiline	MeSH
Selegiline hydrochloride, (S)-isomer	MeSH
Selegiline, (S)-isomer	MeSH
Selegyline	MeSH
Bristol myers squibb brand OF selegiline	MeSH
Bristol-myers squibb brand OF selegiline	MeSH
L-Deprenyl	MeSH
Selegiline	MeSH
Selegiline hydrochloride, (R)-isomer	MeSH
Selegiline, (R)-isomer	MeSH
Valeant brand OF selegiline	MeSH
Jumex	MeSH
Selegiline valeant brand	MeSH
Selegiline, (R,S)-isomer	MeSH

Chemical Formula

C₁₃H₁₈ClN

Average Molecular Mass

223.742 g/mol

Monoisotopic Mass

223.113 g/mol

CAS Registry Number

14611-52-0

IUPAC Name

methyl[(2R)-1-phenylpropan-2-yl](prop-2-yn-1-yl)amine hydrochloride

Traditional Name

selegiline hydrochloride

SMILES

Cl.[H][C@@](C)(CC1=CC=CC=C1)N(C)CC#C

InChI Identifier

InChI=1S/C13H17N.ClH/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13;/h1,5-9,12H,10-11H2,2-3H3;1H/t12-;/m1./s1

InChI Key

IYETZZCWLLUHIJ-UTONKHPSSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenethylamines

Direct Parent

Amphetamines and derivatives

Alternative Parents

Substituents

Amphetamine or derivatives
Phenylpropane
Aralkylamine
Tertiary aliphatic amine
Tertiary amine
Acetylide
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Hydrochloride
Organonitrogen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

hydrochloride (CHEBI:9087 )
terminal acetylenic compound (CHEBI:9087 )

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	0.025 g/L	ALOGPS
logP	3.08	ALOGPS
logP	2.85	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Basic)	8.67	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	3.24 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	61.35 m³·mol⁻¹	ChemAxon
Polarizability	22.49 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-0006-9211100001-d28e5fdc8591481f22f9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0090000000-21c7fe6654dc2fc5aff2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0090000000-21c7fe6654dc2fc5aff2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-0090000000-21c7fe6654dc2fc5aff2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0090000000-39e9901579cf24a89a3a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0090000000-39e9901579cf24a89a3a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-0090000000-39e9901579cf24a89a3a	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0002-9000000000-5ddc677ea5bce6bacabc	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

DBSALT000260

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

Selegiline

Chemspider ID

Not Available

ChEBI ID

9087

PubChem Compound ID

26758

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

Selegiline hydrochloride (CHEM017988)

Structure for CHEM017988: Selegiline hydrochloride