ContaminantDB: Cysteamine hydrochloride

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:19:46 UTC

Update Date

2016-11-09 01:15:49 UTC

Accession Number

CHEM018547

Identification

Common Name

Cysteamine hydrochloride

Class

Small Molecule

Description

Cysteamine is a medication intended for a number of indications, and approved by the FDA to treat cystinosis. It is a stable aminothiol, i.e., an organic compound containing both an amine and a thiol functional groups. Cysteamine is a white, water-soluble solid. It is often used as salts of the ammonium derivative [HSCH2CH2NH3]+ including the hydrochloride, phosphocysteamine, and bitartrate.Cysteamine molecule is biosynthesized in mammals, including humans, by the degradation of coenzyme A. The intermediate pantetheine is broken down into cysteamine and pantothenic acid. It is the biosynthetic precursor to the neurotransmitter hypotaurine.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Cystaran	Kegg
Cysteamine hydrobromide	MeSH
Hydrobromide, cysteamine	MeSH
Tartrate, cysteamine	MeSH
Cysteamine maleate (1:1)	MeSH
Becaptan	MeSH
beta Mercaptoethylamine	MeSH
Bitartrate, cysteamine	MeSH
beta-Mercaptoethylamine	MeSH
Cystagon	MeSH
Hydrochloride, cysteamine	MeSH
2-Aminoethanethiol	MeSH
Dihydrochloride, cysteamine	MeSH
Cysteamine tartrate	MeSH
Mercamine	MeSH
Cysteamine, 35S labeled	MeSH
Cysteinamine	MeSH
2 Aminoethanethiol	MeSH
Mercaptoethylamine	MeSH
35S-Labeled cysteamine	MeSH
Mercaptamine	MeSH
Cysteamine bitartrate	MeSH
Cysteamine tartrate (1:1)	MeSH
Cysteamine	MeSH
Cysteamine dihydrochloride	MeSH
Cysteamine, 35S-labeled	MeSH
Cysteamine tosylate	MeSH
Tosylate, cysteamine	MeSH

Chemical Formula

C₂H₈ClNS

Average Molecular Mass

113.610 g/mol

Monoisotopic Mass

113.007 g/mol

CAS Registry Number

156-57-0

IUPAC Name

2-aminoethane-1-thiol hydrochloride

Traditional Name

cysteamine hydrochloride

SMILES

Cl.NCCS

InChI Identifier

InChI=1S/C2H7NS.ClH/c3-1-2-4;/h4H,1-3H2;1H

InChI Key

OGMADIBCHLQMIP-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thiols

Sub Class

Alkylthiols

Direct Parent

Alkylthiols

Alternative Parents

Substituents

Alkylthiol
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Hydrochloride
Primary amine
Organonitrogen compound
Primary aliphatic amine
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	23.5 g/L	ALOGPS
logP	0.01	ALOGPS
logP	-0.42	ChemAxon
logS	-0.52	ALOGPS
pKa (Strongest Acidic)	9.42	ChemAxon
pKa (Strongest Basic)	10.4	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	26.02 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	22.39 m³·mol⁻¹	ChemAxon
Polarizability	8.65 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0900000000-f7e21bcc356dea7cb33d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0900000000-f7e21bcc356dea7cb33d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-0900000000-f7e21bcc356dea7cb33d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-fc56d975c939370e888b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0900000000-fc56d975c939370e888b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-0900000000-fc56d975c939370e888b	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

DBSALT000033

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

Cysteamine

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

9082

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

Cysteamine hydrochloride (CHEM018547)

Structure for CHEM018547: Cysteamine hydrochloride