mercaptoacetic acid, monoester with propane-1,2,3-triol (CED0190843)

Record Information

Version

1.0

Creation Date

2016-06-03 13:20:14 UTC

Update Date

2026-08-22 20:08:00 UTC

Accession Number

CHEM045483

Identification

Common Name

mercaptoacetic acid, monoester with propane-1,2,3-triol

Class

Small Molecule

Description

mercaptoacetic acid, monoester with propane-1,2,3-triol belongs to the monoradylglycerols, a subclass of glycerolipids within the organic compounds. This compound has the formula C5H10O4S and an average molecular weight of 166.19 g/mol. Industrially, it is utilized for hair straightening or waving. It has been recorded in one source, specifically drinking water and water supply, with oral exposure as the recorded route.

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Glyceryl monothioglycolic acid	Generator

Chemical Formula

C₅H₁₀O₄S

Average Molecular Mass

166.190 g/mol

Monoisotopic Mass

166.030 g/mol

CAS Registry Number

30618-84-9

IUPAC Name

2,3-dihydroxypropyl 2-sulfanylacetate

Traditional Name

2,3-dihydroxypropyl sulfanylacetate

SMILES

OCC(O)COC(=O)CS

InChI Identifier

InChI=1S/C5H10O4S/c6-1-4(7)2-9-5(8)3-10/h4,6-7,10H,1-3H2

InChI Key

DOGJSOZYUGJVKS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 1-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Monoradylglycerols

Direct Parent

1-monoacylglycerols

Alternative Parents

Substituents

1-acyl-sn-glycerol
1,2-diol
Carboxylic acid ester
Secondary alcohol
Alkylthiol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organosulfur compound
Primary alcohol
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

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

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	20.2 g/L	ALOGPS
logP	-0.33	ALOGPS
logP	-1.2	ChemAxon
logS	-0.92	ALOGPS
pKa (Strongest Acidic)	9.33	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	37.5 m³·mol⁻¹	ChemAxon
Polarizability	15.84 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	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	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-016r-9800000000-3d3bfd433a7953df95b2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05dj-9200000000-877aac7da0b5a4b81fda	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ab9-9000000000-b4ba07307583973b6c40	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00xu-9400000000-c36c19b8010e6b8765a4	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-006x-9000000000-81bc853a1f06bfb2a9a3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-006x-9000000000-f391fc5715f4760c4057	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
557.0	Log mg/kg	[310:990]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	Not Available
490		Personal care & cosmetics	Not Available
661	Umbrellas	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Lysophosphatidic acid receptor 4	Q8BLG2	Mus musculus	Predicted (SEA)	9.73115
Click to view 3D structure	Lysophosphatidic acid receptor 1	Q92633	Humans	Predicted (SEA)	38.7689
Click to view 3D structure	Lysophosphatidic acid receptor 3	Q9UBY5	Humans	Predicted (SEA)	42.4278
Click to view 3D structure	Lysophosphatidic acid receptor 2	Q9HBW0	Humans	Predicted (SEA)	25.301
Click to view 3D structure	Autotaxin	Q13822	Humans	Predicted (SEA)	73.8011
Click to view 3D structure	Asc-type amino acid transporter 1	P63116	Rat	Predicted (SEA)	8.56341
Click to view 3D structure	Lysophosphatidic acid receptor 4	Q99677	Humans	Predicted (SEA)	15.492
Click to view 3D structure	Putative P2Y purinoceptor 10	O00398	Humans	Predicted (SEA)	28.7264
Click to view 3D structure	Protein kinase C alpha type	P17252	Humans	Predicted (SEA)	3231.83
Click to view 3D structure	Ribose-5-phosphate isomerase B	P9WKD7	Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)	Predicted (SEA)	2.41333
Click to view 3D structure	Lysophosphatidic acid receptor 6	P43657	Humans	Predicted (SEA)	19.7737
Click to view 3D structure	Protein kinase C alpha type	P04409	Bos taurus	Predicted (SEA)	4.35956
Click to view 3D structure	6-phosphogluconolactonase	Q9GRG6	Trypanosoma brucei	Predicted (SEA)	3.11397
Click to view 3D structure	Probable G-protein coupled receptor 174	Q9BXC1	Humans	Predicted (SEA)	49.1229
Click to view 3D structure	Lysophosphatidic acid receptor 5	Q9H1C0	Humans	Predicted (SEA)	114.127
Click to view 3D structure	Glucose-6-phosphate isomerase	Q9N1E2	Oryctolagus cuniculus	Predicted (SEA)	4.43741
Click to view 3D structure	Beta-2 adrenergic receptor	Q8K4Z4	Cavia porcellus	Predicted (SEA)	907.878
Click to view 3D structure	Beta-1 adrenergic receptor	B0FL73	Cavia porcellus	Predicted (SEA)	707.338
Click to view 3D structure	Pantothenate kinase, putative	Q8ILP4	Plasmodium falciparum (isolate 3D7)	Predicted (SEA)	468.73
Click to view 3D structure	Probable G-protein coupled receptor 34	Q9UPC5	Humans	Predicted (SEA)	434.165
Click to view 3D structure	Fructose-bisphosphate aldolase, glycosomal	P07752	Trypanosoma brucei brucei	Predicted (SEA)	2.56902
Click to view 3D structure	Arabinose 5-phosphate isomerase KdsD	Q5NGP7	Francisella tularensis subsp. tularensis (strain SCHU S4 / Schu 4)	Predicted (SEA)	4.28171
Click to view 3D structure	Metallo-beta-lactamase type 2	C7C422	Klebsiella pneumoniae	Predicted (SEA)	698.074
Click to view 3D structure	Anthrax toxin receptor 2	P58335	Humans	Predicted (SEA)	18.5281
Click to view 3D structure	Mitogen-activated protein kinase 14	Q16539	Humans	Predicted (SEA)	7446.82