ContaminantDB: 2-Hydroxyethyl salicylate

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:54:57 UTC

Update Date

2016-11-09 01:16:09 UTC

Accession Number

CHEM020203

Identification

Common Name

2-Hydroxyethyl salicylate

Class

Small Molecule

Description

A benzoate ester obtained by the formal condensation of carboxy group of salicylic acid with one of the hydroxy groups of ethylene glycol

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Hydroxybenzoic acid 2-hydroxyethyl ester	ChEBI
2-Hydroxyethyl 2-oxidanylbenzoate	ChEBI
Ethylene glycol monosalicylate	ChEBI
Ethylene glycol salicylate	ChEBI
Norgesic	Kegg
Phlogont	Kegg
2-Hydroxybenzoate 2-hydroxyethyl ester	Generator
2-Hydroxyethyl 2-oxidanylbenzoic acid	Generator
Ethylene glycol monosalicylic acid	Generator
Ethylene glycol salicylic acid	Generator
Glycol salicylic acid	Generator
2-Hydroxyethyl salicylic acid	Generator
Glycol monosalicylate	MeSH
Hydroxyethyl salicylate	MeSH
Ethyleneglycolmonosalicylic acid ester	MeSH
Menthoneurin	MeSH
Glycol salicylate	MeSH

Chemical Formula

C₉H₁₀O₄

Average Molecular Mass

182.175 g/mol

Monoisotopic Mass

182.058 g/mol

CAS Registry Number

87-28-5

IUPAC Name

2-hydroxyethyl 2-hydroxybenzoate

Traditional Name

glycol salicylate

SMILES

OCCOC(=O)C1=CC=CC=C1O

InChI Identifier

InChI=1S/C9H10O4/c10-5-6-13-9(12)7-3-1-2-4-8(7)11/h1-4,10-11H,5-6H2

InChI Key

LVYLCBNXHHHPSB-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as o-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is ortho-substituted with a hydroxy group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

o-Hydroxybenzoic acid esters

Alternative Parents

Substituents

O-hydroxybenzoic acid ester
Salicylic acid or derivatives
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Vinylogous acid
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

phenols (CHEBI:86541 )
salicylates (CHEBI:86541 )
primary alcohol (CHEBI:86541 )
benzoate ester (CHEBI:86541 )

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	3.8 g/L	ALOGPS
logP	0.89	ALOGPS
logP	1.63	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	9.72	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	46.36 m³·mol⁻¹	ChemAxon
Polarizability	18.04 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-001j-4900000000-dfd5b00e3c6fbb54bcf2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006t-8900000000-944816d14f79be71f00b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ukd-9300000000-3b720adca2b20d02a3ac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001u-2900000000-1562f66abe75cf402583	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-8900000000-8ddf94cc6ac0b797b49c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-d69fdc9db579f5a28b4d	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

DB11323

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

Not Available

Chemspider ID

Not Available

ChEBI ID

86541

PubChem Compound ID

6880

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=21569750

2-Hydroxyethyl salicylate (CHEM020203)

Structure for CHEM020203: 2-Hydroxyethyl salicylate