ContaminantDB: 3-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 02:13:57 UTC

Update Date

2016-11-09 01:09:44 UTC

Accession Number

CHEM006454

Identification

Common Name

3-MERCAPTOPROPIONIC ACID

Class

Small Molecule

Description

A mercaptopropanoic acid that is propanoic acid carrying a sulfanyl group at position 3.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
OECD HPV Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Mercaptoethanecarboxylic acid	ChEBI
3-Mercaptopropionic acid	ChEBI
3-Thiohydracrylic acid	ChEBI
3-Thiolpropanoic acid	ChEBI
3-Thiopropanoic acid	ChEBI
3-Thiopropionic acid	ChEBI
3MPA	ChEBI
beta-Mercaptopropionic acid	ChEBI
beta-Thiopropionic acid	ChEBI
2-Mercaptoethanecarboxylate	Generator
3-Mercaptopropionate	Generator
3-Thiohydracrylate	Generator
3-Thiolpropanoate	Generator
3-Thiopropanoate	Generator
3-Thiopropionate	Generator
b-Mercaptopropionate	Generator
b-Mercaptopropionic acid	Generator
beta-Mercaptopropionate	Generator
Β-mercaptopropionate	Generator
Β-mercaptopropionic acid	Generator
b-Thiopropionate	Generator
b-Thiopropionic acid	Generator
beta-Thiopropionate	Generator
Β-thiopropionate	Generator
Β-thiopropionic acid	Generator
3-Mercaptopropanoate	Generator
3-Mercaptopropanoic acid, 9ci	HMDB
Thiohydracrylic acid	HMDB
3 Mercaptopropanoic acid	MeSH, HMDB
Acid, 3-mercaptopropionic	MeSH, HMDB
3 Mercaptopropionic acid	MeSH, HMDB
Acid, 3-mercaptopropanoic	MeSH, HMDB
beta Mercaptopropionate	MeSH, HMDB

Chemical Formula

C₃H₆O₂S

Average Molecular Mass

106.144 g/mol

Monoisotopic Mass

106.009 g/mol

CAS Registry Number

107-96-0

IUPAC Name

3-sulfanylpropanoic acid

Traditional Name

3-mercaptopropionic acid

SMILES

OC(=O)CCS

InChI Identifier

InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)

InChI Key

DKIDEFUBRARXTE-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acids

Direct Parent

Carboxylic acids

Alternative Parents

Substituents

Monocarboxylic acid or derivatives
Carboxylic acid
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:44111 )

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	15.5 g/L	ALOGPS
logP	0.34	ALOGPS
logP	0.45	ChemAxon
logS	-0.84	ALOGPS
pKa (Strongest Acidic)	4.57	ChemAxon
pKa (Strongest Basic)	-9.6	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	2	ChemAxon
Refractivity	25.07 m³·mol⁻¹	ChemAxon
Polarizability	10.2 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 - EI-B (Non-derivatized)	splash10-0bvi-9200000000-f1549c9afaebf551db48	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0bvi-9200000000-f1549c9afaebf551db48	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0c00-9100000000-ebbe3d6e9a3cd5dacb05	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-022i-9300000000-b4c5434a05a98da57b44	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 (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4r-9600000000-b224679480650ede86bf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0c09-9200000000-50e01f5872a90253cbe3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-08i0-9000000000-53d62f29be351ebdff1d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ab9-9700000000-c55f06c1c84faab1c569	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9500000000-3c6f4ec5b0a6bc81b3fd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-0d7fd3526d8ad4ed3ade	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-9100000000-3962af5fc221a65bdb47	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-9000000000-2b094d0504d49a36fb10	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9000000000-730713f50ba822d0bf9c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-9000000000-5b4a9b8fa37acba04a91	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-942ac689538269d6ca7b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-942ac689538269d6ca7b	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