ContaminantDB: Thiotaurine

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

Record Information

Version

1.0

Creation Date

2016-05-25 03:01:39 UTC

Update Date

2016-10-28 10:03:22 UTC

Accession Number

CHEM021178

Identification

Common Name

Thiotaurine

Class

Small Molecule

Description

Not Available

Contaminant Sources

Cosmetic Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-(2-Aminoethyl)-1-hydroxy-1-disulphen-1-one	Generator
2-Aminoethanethiosulfonic acid	MeSH
Thiotaurine	MeSH
AETS	MeSH
2-Aminoethanethiosulfonic acid, monosodium salt	MeSH
1-(2-Aminoethyl)-1-hydroxy-1λ⁶-disulphen-1-one	Generator

Chemical Formula

C₂H₇NO₂S₂

Average Molecular Mass

141.200 g/mol

Monoisotopic Mass

140.992 g/mol

CAS Registry Number

Not Available

IUPAC Name

1-(2-aminoethyl)-1-hydroxy-1λ⁶-disulfen-1-one

Traditional Name

1-(2-aminoethyl)-1-hydroxy-1λ⁶-disulfen-1-one

SMILES

NCCS(O)(=O)=S

InChI Identifier

InChI=1S/C2H7NO2S2/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)

InChI Key

SHWIJIJNPFXOFS-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as organosulfur compounds. These are organic compounds containing a carbon-sulfur bond.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Not Available

Sub Class

Not Available

Direct Parent

Organosulfur compounds

Alternative Parents

Substituents

Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organosulfur compound
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	9.85 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-1.7	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	2.69	ChemAxon
pKa (Strongest Basic)	9.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	63.32 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	32.6 m³·mol⁻¹	ChemAxon
Polarizability	12.86 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-8900000000-0d94866d4b8e7af35c29	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006x-5900000000-950e3011595eaa11633e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-8be538f584c3a24a5200	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-4900000000-1e57d723ecb0d060adf7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000b-9600000000-1c165f3a82a100905539	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-fd5cfebd8001b984a44c	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

Not Available

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

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

76243

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

Thiotaurine (CHEM021178)

Structure for CHEM021178: Thiotaurine