T3DB: Zinc phenolsulfate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Gene Regulation Targets (1)XML

Targets (1)

Record Information

Version

2.0

Creation Date

2009-06-19 21:58:49 UTC

Update Date

2014-12-24 20:23:57 UTC

Accession Number

T3D1463

Identification

Common Name

Zinc phenolsulfate

Class

Small Molecule

Description

Zinc phenolsulfate is a chemical compound of zinc. Zinc is a metallic element with the atomic number 30. It is found in nature most often as the mineral sphalerite. Though excess zinc in harmful, in smaller amounts it is an essential element for life, as it is a cofactor for over 300 enzymes and is found in just as many transcription factors. (3, 4)

Compound Type

Aromatic Hydrocarbon
Household Toxin
Industrial/Workplace Toxin
Organic Compound
Organometallic
Synthetic Compound
Zinc Compound

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym
1-Phenol-4-sulfonic acid zinc salt
4-Hydroxybenzenesulfonic acid (2:1)
Benzenesulfonic acid, 4-hydroxy-, zinc salt (2:1)
Benzenesulfonic acid, P-hydroxy-, zinc salt (2:1)
Caswell No. 921A
P-Hydroxybenzenesulfonic acid zinc salt
Phenozin
Universal ZPS
Zinc 1-phenol-4-sulfonate(p)
Zinc bis(4-hydroxybenzenesulphonate)
Zinc p-hydroxybenzenesulfonate
Zinc p-phenol sulfonate
Zinc p-phenolsulfonate
Zinc phenol sulfonate
Zinc phenolsulfic acid
Zinc phenolsulfonate
Zinc sulfocarbolate
Zinc sulfophenate
Zinc-1,4-phenolsulfonate

Chemical Formula

C₁₂H₁₀O₈S₂Zn

Average Molecular Mass

411.742 g/mol

Monoisotopic Mass

409.911 g/mol

CAS Registry Number

127-82-2

IUPAC Name

[(4-hydroxybenzenesulfonyl)oxy]zincio 4-hydroxybenzene-1-sulfonate

Traditional Name

[(4-hydroxybenzenesulfonyl)oxy]zincio 4-hydroxybenzenesulfonate

SMILES

OC1=CC=C(C=C1)S(=O)(=O)O[Zn]OS(=O)(=O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/2C6H6O4S.Zn/c2*7-5-1-3-6(4-2-5)11(8,9)10;/h2*1-4,7H,(H,8,9,10);/q;;+2/p-2

InChI Key

InChIKey=ZNVKGUVDRSSWHV-UHFFFAOYSA-L

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonic acids and derivatives

Direct Parent

Benzenesulfonic acids and derivatives

Alternative Parents

Substituents

Benzenesulfonate
Arylsulfonic acid or derivatives
1-sulfo,2-unsubstituted aromatic compound
Benzenesulfonyl group
1-hydroxy-2-unsubstituted benzenoid
Phenol
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Organic transition metal salt
Organic salt
Organic oxide
Organic oxygen compound
Organosulfur compound
Organooxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Not Available

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Cytoplasm
Extracellular

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

Solid

Appearance

Colorless crystals.

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available
LogP	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.27 g/L	ALOGPS
logP	1.35	ALOGPS
logP	1.99	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	7.74	ChemAxon
pKa (Strongest Basic)	-6.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	127.2 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	74.89 m³·mol⁻¹	ChemAxon
Polarizability	32.94 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0700900000-ff633c7fe1053e04f87b	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dr-1452900000-2bbb79344a30d789c569	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0059-9100000000-78312a83f09cfd04d82c	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0310900000-c2d681741e17b5694c55	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-1920700000-27eeb10b2cc5b4e3a23d	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9700000000-e12bcec26fcb74e7e1de	2019-02-23	View Spectrum

Toxicity Profile

Route of Exposure

Oral (4) ; inhalation (4) ; dermal (4)

Mechanism of Toxicity

Anaemia results from the excessive absorption of zinc suppressing copper and iron absorption, most likely through competitive binding of intestinal mucosal cells. Unbalanced levels of copper and zinc binding to Cu,Zn-superoxide dismutase has been linked to amyotrophic lateral sclerosis (ALS). Stomach acid dissolves metallic zinc to give corrosive zinc chloride, which can cause damage to the stomach lining. Metal fume fever is thought to be an immune response to inhaled zinc. (3, 4, 1)

Metabolism

Zinc can enter the body through the lungs, skin, and gastrointestinal tract. Intestinal absorption of zinc is controlled by zinc carrier protein CRIP. Zinc also binds to metallothioneins, which help prevent absorption of excess zinc. Zinc is widely distributed and found in all tissues and tissues fluids, concentrating in the liver, gastrointestinal tract, kidney, skin, lung, brain, heart, and pancreas. In the bloodstream zinc is found bound to carbonic anhydrase in erythrocytes, as well as bound to albumin, _2-macroglobulin, and amino acids in the the plasma. Albumin and amino acid bound zinc can diffuse across tissue membranes. Zinc is excreted in the urine and faeces. (4)

Toxicity Values

LD50: 1800 mg/kg (Oral, Rat) (2) LD50: 225 mg/kg (Intraperitoneal, Mouse) (2)

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

No indication of carcinogenicity to humans (not listed by IARC).

Uses/Sources

Not Available

Minimum Risk Level

Intermediate Oral: 0.3 mg/kg/day (6) Chronic Oral: 0.3 mg/kg/day (6)

Health Effects

Chronic exposure to zinc causes anemia, atazia, lethargy, and decreases the level of good cholesterol in the body. It is also believed to cause pancreatic and reproductive damage. (4)

Symptoms

Ingestion of large doses of zinc causes stomach cramps, nausea, and vomiting. Acute inhalation of large amounts of zinc causes metal fume fever, which is characterized by chills, fever, headache, weakness, dryness of the nose and throat, chest pain, and coughing. Dermal contact with zinc results in skin irritation. (4)

Treatment

Zinc poisoning is treated symptomatically, often by administering fluids such as water or milk, or with gastric lavage. (4)

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

PubChem Compound ID

31391

ChEMBL ID

Not Available

ChemSpider ID

29122

KEGG ID

Not Available

UniProt ID

Not Available

OMIM ID

ChEBI ID

Not Available

BioCyc ID

Not Available

CTD ID

Not Available

Stitch ID

Zinc phenolsulfate

PDB ID

Not Available

ACToR ID

Not Available

Wikipedia Link

Not Available

References

Synthesis Reference

Not Available

MSDS

T3D1463.pdf

General References

Vonk WI, Klomp LW: Role of transition metals in the pathogenesis of amyotrophic lateral sclerosis. Biochem Soc Trans. 2008 Dec;36(Pt 6):1322-8. doi: 10.1042/BST0361322. [19021549 ]
Lewis RJ (1996). Sax's Dangerous Properties of Industrial Materials. 9th ed. Volumes 1-3. New York, NY: Van Nostrand Reinhold.
Wikipedia. Zinc. Last Updated 24 March 2009. [Link]
ATSDR - Agency for Toxic Substances and Disease Registry (2005). Toxicological profile for zinc. U.S. Public Health Service in collaboration with U.S. Environmental Protection Agency (EPA). [Link]
Wikipedia. Metallothionein. Last Updated 20 December 2008. [Link]
ATSDR - Agency for Toxic Substances and Disease Registry (2001). Minimal Risk Levels (MRLs) for Hazardous Substances. U.S. Public Health Service in collaboration with U.S. Environmental Protection Agency (EPA). [Link]

Gene Regulation

Up-Regulated Genes

Not Available

Down-Regulated Genes

Not Available

Targets

Target Details

1. Superoxide dismutase [Cu-Zn]

General Function:: Zinc ion binding
Specific Function:: Destroys radicals which are normally produced within the cells and which are toxic to biological systems.
Gene Name:: SOD1
Uniprot ID:: P00441
Molecular Weight:: 15935.685 Da

References

Vonk WI, Klomp LW: Role of transition metals in the pathogenesis of amyotrophic lateral sclerosis. Biochem Soc Trans. 2008 Dec;36(Pt 6):1322-8. doi: 10.1042/BST0361322. [19021549 ]

Zinc phenolsulfate (T3D1463)

Structure for T3D1463: Zinc phenolsulfate

Targets

References