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

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

Record Information

Version

1.0

Creation Date

2016-06-03 13:20:14 UTC

Update Date

2016-11-09 01:23:21 UTC

Accession Number

CHEM045483

Identification

Common Name

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

Class

Small Molecule

Description

A permanent wave, commonly called a perm or "permanent", is a hairstyle consisting of waves or curls set into the hair. The curls may last a number of months, hence the name. Perms may be applied using thermal or chemical means. In the latter method, chemicals are applied to the hair, which is then wrapped around forms to produce waves and curls. The same process is used for chemical straightening or relaxing, with the hair being flattened instead of curled during the chemical reaction.

Contaminant Sources

STOFF IDENT Compounds

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

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	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	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	splash10-016r-9800000000-3d3bfd433a7953df95b2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05dj-9200000000-877aac7da0b5a4b81fda	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ab9-9000000000-b4ba07307583973b6c40	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00xu-9400000000-c36c19b8010e6b8765a4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-006x-9000000000-81bc853a1f06bfb2a9a3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006x-9000000000-f391fc5715f4760c4057	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

Perm (hairstyle)

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

3034372

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

mercaptoacetic acid, monoester with propane-1,2,3-triol (CHEM045483)

Structure for CHEM045483: mercaptoacetic acid, monoester with propane-1,2,3-triol