ContaminantDB: l-Cysteine hydrochloride

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

Record Information

Version

1.0

Creation Date

2016-05-22 03:25:34 UTC

Update Date

2016-11-09 01:15:22 UTC

Accession Number

CHEM016274

Identification

Common Name

l-Cysteine hydrochloride

Class

Small Molecule

Description

A hydrochloride obtained by combining L-cysteine with one molar equivalent of hydrogen chloride.

Contaminant Sources

FooDB Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(R)-Cysteine hydrochloride	ChEBI
Cysteine HCL (anhydrous)	ChEBI
Cysteine hydrochloride (anhydrous)	ChEBI
Cysteine monohydrochloride	ChEBI
L-(+)-Cysteine hydrochloride	ChEBI
L-Cysteine monohydrochloride	ChEBI
L-Cysteinium chloride	ChEBI
(2R)-2-amino-3-Sulfanylpropanoate;hydrochloride	Generator
(2R)-2-amino-3-Sulphanylpropanoate;hydrochloride	Generator
(2R)-2-amino-3-Sulphanylpropanoic acid;hydrochloride	Generator
L-Cysteine	MeSH
Half cystine	MeSH
Cysteine hydrochloride	MeSH
Half-cystine	MeSH
Cysteine	MeSH
Zinc cysteinate	MeSH
L Cysteine	MeSH

Chemical Formula

C₃H₈ClNO₂S

Average Molecular Mass

157.610 g/mol

Monoisotopic Mass

156.996 g/mol

CAS Registry Number

52-89-1

IUPAC Name

(2R)-2-amino-3-sulfanylpropanoic acid hydrochloride

Traditional Name

L-cysteine hydrochloride

SMILES

Cl.[H][C@](N)(CS)C(O)=O

InChI Identifier

InChI=1S/C3H7NO2S.ClH/c4-2(1-7)3(5)6;/h2,7H,1,4H2,(H,5,6);1H/t2-;/m0./s1

InChI Key

IFQSXNOEEPCSLW-DKWTVANSSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as cysteine and derivatives. Cysteine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cysteine and derivatives

Alternative Parents

Substituents

Cysteine or derivatives
Alpha-amino acid
L-alpha-amino acid
Amino acid
Alkylthiol
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxygen compound
Hydrochloride
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
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	23.1 g/L	ALOGPS
logP	-2.6	ALOGPS
logP	-2.8	ChemAxon
logS	-0.72	ALOGPS
pKa (Strongest Acidic)	2.35	ChemAxon
pKa (Strongest Basic)	9.05	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	63.32 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	28.22 m³·mol⁻¹	ChemAxon
Polarizability	11.41 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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 ( TMS) - 70eV, Positive	splash10-004i-9200000000-cfaf705cd0452d428454	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0900000000-00020e02117de8b6a70d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0900000000-00020e02117de8b6a70d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-0900000000-00020e02117de8b6a70d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-15ff344284af12ab32e4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0900000000-15ff344284af12ab32e4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-0900000000-15ff344284af12ab32e4	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

DBSALT001754

HMDB ID

HMDB0062799

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

Cysteine

Chemspider ID

Not Available

ChEBI ID

91247

PubChem Compound ID

60960

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=26282319

l-Cysteine hydrochloride (CHEM016274)

Structure for CHEM016274: l-Cysteine hydrochloride