ContaminantDB: 2-Thiosalicylic acid

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:57:04 UTC

Update Date

2016-11-09 01:16:09 UTC

Accession Number

CHEM020242

Identification

Common Name

2-Thiosalicylic acid

Class

Small Molecule

Description

A sulfanylbenzoic acid that is the 2-sulfanyl derivative of benzoic acid.

Contaminant Sources

STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Carboxythiophenol	ChEBI
2-Mercaptobenzoic acid	ChEBI
2-Sulfanylbenzoic acid	ChEBI
2-Thiosalicylic acid	ChEBI
O-Benzoic acid thiol	ChEBI
O-Carboxythiophenol	ChEBI
O-Mercaptobenzoic acid	ChEBI
O-Mercaptobenzoesaeure	ChEBI
O-Sulfhydrylbenzoic acid	ChEBI
O-Thiosalicylic acid	ChEBI
Thiophenol-2-carboxylic acid	ChEBI
Pirosal	Kegg
Thiocyl	Kegg
2-Mercaptobenzoate	Generator
2-Sulfanylbenzoate	Generator
2-Sulphanylbenzoate	Generator
2-Sulphanylbenzoic acid	Generator
2-Thiosalicylate	Generator
O-Benzoate thiol	Generator
O-Mercaptobenzoate	Generator
O-Sulfhydrylbenzoate	Generator
O-Sulphhydrylbenzoate	Generator
O-Sulphhydrylbenzoic acid	Generator
O-Thiosalicylate	Generator
Thiophenol-2-carboxylate	Generator
Thiosalicylate	Generator

Chemical Formula

C₇H₆O₂S

Average Molecular Mass

154.186 g/mol

Monoisotopic Mass

154.009 g/mol

CAS Registry Number

147-93-3

IUPAC Name

2-sulfanylbenzoic acid

Traditional Name

thiosalicylic acid

SMILES

OC(=O)C1=CC=CC=C1S

InChI Identifier

InChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)

InChI Key

NBOMNTLFRHMDEZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as o-sulfanylbenzoic acids. These are benzoic acids which bear a sulfanyl group (R-SH) attached to the benzene ring at positions 1 and 2, respectively.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

O-sulfanylbenzoic acids

Alternative Parents

Substituents

O-sulfanylbenzoic acid
Benzoic acid
Thiophenol
Benzoyl
Arylthiol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

sulfanylbenzoic acid (CHEBI:59124 )

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	1.7 g/L	ALOGPS
logP	1.65	ALOGPS
logP	1.72	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	3.34	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	41.32 m³·mol⁻¹	ChemAxon
Polarizability	14.89 Å³	ChemAxon
Number of Rings	1	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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gw0-6900000000-9c0c646afa079c3bfdbf	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0900000000-ba13a4b617219440edec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4r-1900000000-3aba00dbf9ac263fe617	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zgi-9400000000-193f0863220aa5ceac28	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-01922875c9aff0b1716b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0900000000-295432e792a3644c403a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-3900000000-b14602a2d054c650f658	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

HMDB0259031

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

Thiosalicylic_acid

Chemspider ID

5248

ChEBI ID

59124

PubChem Compound ID

Not Available

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=1650428

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=23934301

3. https://www.ncbi.nlm.nih.gov/pubmed/?term=24369647

4. https://www.ncbi.nlm.nih.gov/pubmed/?term=24728505

2-Thiosalicylic acid (CHEM020242)

Structure for CHEM020242: 2-Thiosalicylic acid