ContaminantDB: Cysteamine

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

Record Information

Version

1.0

Creation Date

2016-05-22 03:39:29 UTC

Update Date

2016-11-09 01:15:26 UTC

Accession Number

CHEM016652

Identification

Common Name

Cysteamine

Class

Small Molecule

Description

Cysteamine is a radiation-protective agent that oxidizes in air to form cystamine. It can be given intravenously or orally to treat radiation sickness. The bitartrate and hydrochloride salt forms are indicated for the treatment of neuropathic cystinosis in patients 6 years old and older. Cysteamine is marketed under several brand names such as Cystaran, Procysbi, and Cystagon.

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
2-Amino-1-ethanethiol	ChEBI
2-AMINO-ethanethiol	ChEBI
2-Aminoethanethiol	ChEBI
beta-Aminoethanethiol	ChEBI
beta-Aminoethylthiol	ChEBI
beta-MEA	ChEBI
beta-Mercaptoethylamine	ChEBI
MEA	ChEBI
Mercaptamina	ChEBI
Mercaptamine	ChEBI
Mercaptaminum	ChEBI
Thioethanolamine	ChEBI
b-Aminoethanethiol	Generator
Β-aminoethanethiol	Generator
b-Aminoethylthiol	Generator
Β-aminoethylthiol	Generator
b-MEA	Generator
Β-mea	Generator
b-Mercaptoethylamine	Generator
Β-mercaptoethylamine	Generator
(2-Mercaptoethyl)amine	HMDB
2-Aminoethyl mercaptan	HMDB
2-Mercaptoethanamine	HMDB
Aminoethyl mercaptan	HMDB
Becaptan	HMDB
CASH	HMDB
Cisteamina	HMDB
Cysteamide	HMDB
Cysteamin	HMDB
Cysteaminium	HMDB
Cysteinamine	HMDB
Decarboxycysteine	HMDB
Ethanethiolamine	HMDB
Lambraten	HMDB
Lambratene	HMDB
Mecramine	HMDB
Mercamin	HMDB
Mercamine	HMDB
Mercaptamin	HMDB
Merkamin	HMDB
Riacon	HMDB
35S-Labeled cysteamine	HMDB
Cystagon	HMDB
Cysteamine hydrobromide	HMDB
Hydrochloride, cysteamine	HMDB
Tosylate, cysteamine	HMDB
Cysteamine dihydrochloride	HMDB
Cysteamine hydrochloride	HMDB
Cysteamine maleate (1:1)	HMDB
Cysteamine tosylate	HMDB
Mercaptoethylamine	HMDB
2 Aminoethanethiol	HMDB
Cysteamine bitartrate	HMDB
Cysteamine tartrate	HMDB
Cysteamine tartrate (1:1)	HMDB
Hydrobromide, cysteamine	HMDB
Tartrate, cysteamine	HMDB
beta Mercaptoethylamine	HMDB
Bitartrate, cysteamine	HMDB
Cysteamine, 35S labeled	HMDB
Cysteamine, 35S-labeled	HMDB
Dihydrochloride, cysteamine	HMDB

Chemical Formula

C₂H₇NS

Average Molecular Mass

77.149 g/mol

Monoisotopic Mass

77.030 g/mol

CAS Registry Number

60-23-1

IUPAC Name

2-aminoethane-1-thiol

Traditional Name

cysteamine

SMILES

NCCS

InChI Identifier

InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2

InChI Key

UFULAYFCSOUIOV-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
Primary amine
Organonitrogen compound
Primary aliphatic amine
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

thiol (CHEBI:17141 )
amine (CHEBI:17141 )
Biogenic amines (C01678 )
a thiol (CPD-239 )

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
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (3 TMS)	splash10-00di-1900000000-287334efed4c27d47e62	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (3 TMS)	splash10-00di-1900000000-e26f666cab18d523e475	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (3 TMS)	splash10-00di-7900000000-25e27a3413a3e9bd6e86	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (3 TMS)	splash10-00dr-3900000000-5f3c0dc6b99382c852e2	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-00di-1900000000-287334efed4c27d47e62	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-00di-1900000000-e26f666cab18d523e475	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-00di-7900000000-25e27a3413a3e9bd6e86	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-00dr-3900000000-5f3c0dc6b99382c852e2	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-00dr-3900000000-5f3c0dc6b99382c852e2	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-00di-2900000000-ba8ae281d3d77ff202c1	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-003u-9000000000-48a76c3cb5971165dc16	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-03di-9000000000-0fdf5bdcf8a4a1bf9afb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-03di-9000000000-f99f2f10c6728595d6ea	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-01t9-9000000000-fa7f96e00debe1bebf70	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0udi-9000000000-f7ecadf4e8c1d670f5a7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-9000000000-9bcb6f0736d473b67041	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01t9-9000000000-2607b3d0e4b061c850bd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-9000000000-1455192f11f88cd089c5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-9000000000-e7f199c21a894c5cf75c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004l-9000000000-148162e343b3a9f7373b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001l-9000000000-205aabf68c202f080d99	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-9000000000-b167802490bdc502828d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00b9-9000000000-006d44449441398ce13b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-057i-9000000000-b2c213fcf6e17049140b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-9000000000-ff9c437be9955d96c16e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-9000000000-ff9c437be9955d96c16e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-9000000000-947d309fccf2ffba996f	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
2D NMR	[1H,13C] 2D NMR Spectrum	Not Available	Spectrum