ContaminantDB: 2-MERCAPTOPROPIONIC ACID

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:13:56 UTC

Update Date

2016-11-09 01:09:44 UTC

Accession Number

CHEM006453

Identification

Common Name

2-MERCAPTOPROPIONIC ACID

Class

Small Molecule

Description

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Mercaptopropionic acid	ChEBI
2-Thiolactic acid	ChEBI
2-Thiolpropionic acid	ChEBI
alpha-Mercaptopropanoic acid	ChEBI
alpha-Mercaptopropionic acid	ChEBI
Thiolactic acid	ChEBI
2-Mercaptopropionate	Generator
2-Thiolactate	Generator
2-Thiolpropionate	Generator
a-Mercaptopropanoate	Generator
a-Mercaptopropanoic acid	Generator
alpha-Mercaptopropanoate	Generator
Α-mercaptopropanoate	Generator
Α-mercaptopropanoic acid	Generator
a-Mercaptopropionate	Generator
a-Mercaptopropionic acid	Generator
alpha-Mercaptopropionate	Generator
Α-mercaptopropionate	Generator
Α-mercaptopropionic acid	Generator
Thiolactate	Generator
2-Mercaptopropanoate	Generator
2-mercapto-Propanoic acid	HMDB
2-mercapto-Propionic acid	HMDB
2-Sulfanylpropanoic acid	HMDB
alpha -Mercaptopropanoic acid	HMDB
alpha -Mercaptopropionic acid	HMDB
FEMA 3180	HMDB
Ammonium thiolactate	MeSH
Thiolactic acid, (S)-isomer	MeSH
Thiolactic acid, disilver salt (+1)	MeSH
Thiolactic acid, monoammonium salt	MeSH
Thiolactic acid, calcium salt (2:1)	MeSH
Thiolactic acid, strontium salt (2:1)	MeSH
Thiolactic acid, (R)-isomer	MeSH
Thiolactic acid, monolithium salt	MeSH

Chemical Formula

C₃H₆O₂S

Average Molecular Mass

106.144 g/mol

Monoisotopic Mass

106.009 g/mol

CAS Registry Number

79-42-5

IUPAC Name

2-sulfanylpropanoic acid

Traditional Name

thiolactic acid

SMILES

CC(S)C(O)=O

InChI Identifier

InChI=1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)

InChI Key

PMNLUUOXGOOLSP-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alpha-mercaptocarboxylic acids. These are carboxylic acids that bear a thiol group at the C-2 position. Alpha-mercaptocarboxylic acids have the general formula RC(S)C(=O)O, where R = H, organyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acids

Direct Parent

alpha-Mercaptocarboxylic acids

Alternative Parents

Substituents

2-mercaptocarboxylic acid
Monocarboxylic acid or derivatives
Alkylthiol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

mercaptopropanoic acid (CHEBI:47872 )

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	16.5 g/L	ALOGPS
logP	0.62	ALOGPS
logP	0.57	ChemAxon
logS	-0.81	ALOGPS
pKa (Strongest Acidic)	4.35	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	24.97 m³·mol⁻¹	ChemAxon
Polarizability	10.04 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-08ou-9100000000-1ddf1e7864794c2a9d67	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-024r-9300000000-c8b327dd622ce8610af7	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-9200000000-8e01a7bcebf854db93b8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-08g0-9100000000-6a8bb0d8374bd2086a27	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4r-9000000000-32e7619d6cd6cc5ac61e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-6900000000-82a7fd269418d8e68299	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052r-9300000000-05b84a2072b802d6d685	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fer-9000000000-54b8055a55c3e7f9c304	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-06ri-9300000000-6c6126220fa27a3b87f2	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-9000000000-837019e0985800dc60db	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-2900000000-df5a3761ea71e7c2a207	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-053r-9100000000-6fefeb2e7bef315a22de	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-6f2915ed00c7319209c6	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
1D NMR	1H NMR Spectrum	Not Available	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

HMDB0031520

FooDB ID

FDB008120

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

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

2-MERCAPTOPROPIONIC ACID (CHEM006453)

Structure for CHEM006453: 2-MERCAPTOPROPIONIC ACID