ContaminantDB: 2-Aminoethyl hydrogen sulfate

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

Record Information

Version

1.0

Creation Date

2016-05-22 04:46:47 UTC

Update Date

2016-11-09 01:15:42 UTC

Accession Number

CHEM017958

Identification

Common Name

2-Aminoethyl hydrogen sulfate

Class

Small Molecule

Description

Not Available

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2-Aminoethoxy)sulfonate	Generator
(2-Aminoethoxy)sulphonate	Generator
(2-Aminoethoxy)sulphonic acid	Generator
2-Aminoethyl hydrogen sulfuric acid	Generator
2-Aminoethyl hydrogen sulphate	Generator
2-Aminoethyl hydrogen sulphuric acid	Generator
Ethanolamine O-sulfate	MeSH

Chemical Formula

C₂H₇NO₄S

Average Molecular Mass

141.140 g/mol

Monoisotopic Mass

141.010 g/mol

CAS Registry Number

926-39-6

IUPAC Name

(2-aminoethoxy)sulfonic acid

Traditional Name

ethanolamine O-sulfate

SMILES

NCCOS(O)(=O)=O

InChI Identifier

InChI=1S/C2H7NO4S/c3-1-2-7-8(4,5)6/h1-3H2,(H,4,5,6)

InChI Key

WSYUEVRAMDSJKL-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Sulfuric acid esters

Direct Parent

Sulfuric acid monoesters

Alternative Parents

Substituents

Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Amine
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	54.8 g/L	ALOGPS
logP	-2.2	ALOGPS
logP	-2.3	ChemAxon
logS	-0.41	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	9.22	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	89.62 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	26.2 m³·mol⁻¹	ChemAxon
Polarizability	11.94 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9100000000-35848c62dd69f1394c27	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-3900000000-7db2b2511499598c3e6a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9300000000-60f4daa2cc20145c39f9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000x-9100000000-123dba4a3efabd38249b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-3900000000-ac6d987d1b46a71f0e14	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9600000000-2fc5e31666cfa9648e62	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01qc-9000000000-8c9c852e93db9d828d6a	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

HMDB0155918

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

Not Available

PubChem Compound ID

70223

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

2-Aminoethyl hydrogen sulfate (CHEM017958)

Structure for CHEM017958: 2-Aminoethyl hydrogen sulfate