ChemFOnt: Showing chemical card for Pyrogallol-1-O-sulphate (CFc000040483)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:42:00 UTC

Chemfont ID

CFc000040483

Molecule Identification

Common Name

Pyrogallol-1-O-sulphate

Definition

599

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Pyrogallol-1-O-sulfate	Generator
Pyrogallol-1-O-sulfuric acid	Generator
Pyrogallol-1-O-sulphuric acid	Generator
(2,3-Dihydroxyphenyl)oxidanesulfonate	Generator
(2,3-Dihydroxyphenyl)oxidanesulphonate	Generator
(2,3-Dihydroxyphenyl)oxidanesulphonic acid	Generator

Chemical Formula

C₆H₆O₆S

Average Molecular Weight

206.173

Monoisotopic Molecular Weight

205.988508614

IUPAC Name

(2,3-dihydroxyphenyl)oxidanesulfonic acid

Traditional Name

(2,3-dihydroxyphenyl)oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

OC1=C(O)C(OS(O)(=O)=O)=CC=C1

InChI Identifier

InChI=1S/C6H6O6S/c7-4-2-1-3-5(6(4)8)12-13(9,10)11/h1-3,7-8H,(H,9,10,11)

InChI Key

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Urine (PMID: 22827565)

Source

Endogenous

Endogenous (HMDB: HMDB0060016)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	9.73 g/L	ALOGPS
logP	-0.69	ALOGPS
logP	1.24	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	-2.6	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	41.99 m³·mol⁻¹	ChemAxon
Polarizability	16.86 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0060016

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093749

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54110629

PDB ID

Not Available

ChEBI ID

89613

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Pyrogallol-1-O-sulphate (CFc000040483)

MOL for CFc000040483 (Pyrogallol-1-O-sulphate)

3D MOL for CFc000040483 (Pyrogallol-1-O-sulphate)

3D SDF for CFc000040483 (Pyrogallol-1-O-sulphate)

3D-SDF for CFc000040483 (Pyrogallol-1-O-sulphate)

PDB for CFc000040483 (Pyrogallol-1-O-sulphate)

3D PDB for CFc000040483 (Pyrogallol-1-O-sulphate)

SMILES for CFc000040483 (Pyrogallol-1-O-sulphate)

INCHI for CFc000040483 (Pyrogallol-1-O-sulphate)

Structure for CFc000040483 (Pyrogallol-1-O-sulphate)

3D Structure for CFc000040483 (Pyrogallol-1-O-sulphate)