ContaminantDB: Catechol 1-O-sulphate

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

Record Information

Version

1.0

Creation Date

2016-05-27 02:04:16 UTC

Update Date

2016-11-09 01:22:41 UTC

Accession Number

CHEM042484

Identification

Common Name

Catechol 1-O-sulphate

Class

Small Molecule

Description

An aryl sulfate that is catechol with one of the two hydroxy groups substituted by a sulfo group.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2-Hydroxyphenyl)oxidanesulfonic acid	ChEBI
1,2-Benzenediol mono(hydrogen sulfate)	ChEBI
1,2-Benzenediol mono(hydrogen sulphate)	ChEBI
Catechol monosulfate	ChEBI
Catechol sulfate	ChEBI
Pyrocatechol hydrogen sulfate	ChEBI
Pyrocatechol monosulfate	ChEBI
(2-Hydroxyphenyl)oxidanesulfonate	Generator
(2-Hydroxyphenyl)oxidanesulphonate	Generator
(2-Hydroxyphenyl)oxidanesulphonic acid	Generator
1,2-Benzenediol mono(hydrogen sulfuric acid)	Generator
1,2-Benzenediol mono(hydrogen sulphuric acid)	Generator
Catechol monosulfuric acid	Generator
Catechol monosulphate	Generator
Catechol monosulphuric acid	Generator
Catechol sulfuric acid	Generator
Catechol sulphate	Generator
Catechol sulphuric acid	Generator
Pyrocatechol hydrogen sulfuric acid	Generator
Pyrocatechol hydrogen sulphate	Generator
Pyrocatechol hydrogen sulphuric acid	Generator
Pyrocatechol monosulfuric acid	Generator
Pyrocatechol monosulphate	Generator
Pyrocatechol monosulphuric acid	Generator
Pyrocatechol sulfuric acid	Generator
Pyrocatechol sulphate	Generator
Pyrocatechol sulphuric acid	Generator
Catechol 1-O-sulfate	HMDB
Catechol 1-O-sulfuric acid	HMDB
Catechol 1-O-sulphuric acid	HMDB
2-Aminophenol sulfate	HMDB
Pyrocatechol sulfate	HMDB

Chemical Formula

C₆H₆O₅S

Average Molecular Mass

190.174 g/mol

Monoisotopic Mass

189.994 g/mol

CAS Registry Number

Not Available

IUPAC Name

(2-hydroxyphenyl)oxidanesulfonic acid

Traditional Name

(2-hydroxyphenyl)oxidanesulfonic acid

SMILES

OC1=CC=CC=C1OS(O)(=O)=O

InChI Identifier

InChI=1S/C6H6O5S/c7-5-3-1-2-4-6(5)11-12(8,9)10/h1-4,7H,(H,8,9,10)

InChI Key

MZPWKJZDOCIALD-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Arylsulfates

Direct Parent

Phenylsulfates

Alternative Parents

Substituents

Phenylsulfate
Phenoxy compound
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Monocyclic benzene moiety
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

phenols (CHEBI:68505 )
aryl sulfate (CHEBI:68505 )

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	6.23 g/L	ALOGPS
logP	-0.81	ALOGPS
logP	1.54	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	40.01 m³·mol⁻¹	ChemAxon
Polarizability	15.92 Å³	ChemAxon
Number of Rings	1	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	splash10-0bti-3900000000-e6f53d18ac22c7f5bfe9	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00dr-6910000000-80237dcbd0d19fe9a392	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	splash10-0006-0900000000-e1185fdf71a2405723c5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dl-1900000000-f40e0d29b8b6a74dd3f4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-9100000000-dc63c933049bc6dd6775	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-1f7ed2ebb353e20269a0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-1900000000-d6dda28db9ba8ee670d6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9800000000-36d37bd38c5d133fdcbc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-65e842416b97970070f9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-1900000000-a74fdd722d14d05c3f52	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9300000000-2f6a02e142d2ef82baaa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01ox-0900000000-1590fbbb0009f5db5981	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01q9-9800000000-a3950de0d98e729d8c8f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0w29-9000000000-a4a9c033315ddd0f0d2d	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
1D NMR	13C NMR Spectrum	Not Available	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

HMDB0059724

FooDB ID

FDB031315

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

68505

PubChem Compound ID

3083879

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=22770225

2. Roux A, Xu Y, Heilier JF, Olivier MF, Ezan E, Tabet JC, Junot C: Annotation of the human adult urinary metabolome and metabolite identification using ultra high performance liquid chromatography coupled to a linear quadrupole ion trap-Orbitrap mass spectrometer. Anal Chem. 2012 Aug 7;84(15):6429-37. doi: 10.1021/ac300829f. Epub 2012 Jul 17.

3. Zhu Y, Wang P, Sha W, Sang S: Urinary Biomarkers of Whole Grain Wheat Intake Identified by Non-targeted and Targeted Metabolomics Approaches. Sci Rep. 2016 Nov 2;6:36278. doi: 10.1038/srep36278.

4. Publications of the University of Eastern Finland. Dissertations in Health Sciences., no 510

Catechol 1-O-sulphate (CHEM042484)

Structure for CHEM042484: Catechol 1-O-sulphate