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Record Information
Version2.0
Creation Date2009-06-19 21:58:49 UTC
Update Date2014-12-24 20:23:57 UTC
Accession NumberT3D1463
Identification
Common NameZinc phenolsulfate
ClassSmall Molecule
DescriptionZinc 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
Thumb
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 FormulaC12H10O8S2Zn
Average Molecular Mass411.742 g/mol
Monoisotopic Mass409.911 g/mol
CAS Registry Number127-82-2
IUPAC Name[(4-hydroxybenzenesulfonyl)oxy]zincio 4-hydroxybenzene-1-sulfonate
Traditional Name[(4-hydroxybenzenesulfonyl)oxy]zincio 4-hydroxybenzenesulfonate
SMILESOC1=CC=C(C=C1)S(=O)(=O)O[Zn]OS(=O)(=O)C1=CC=C(O)C=C1
InChI IdentifierInChI=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 KeyInChIKey=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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonic acids and derivatives
Direct ParentBenzenesulfonic 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 FrameworkNot Available
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Cytoplasm
  • Extracellular
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateSolid
AppearanceColorless crystals.
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
LogPNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.27 g/LALOGPS
logP1.35ALOGPS
logP1.99ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)7.74ChemAxon
pKa (Strongest Basic)-6.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area127.2 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity74.89 m³·mol⁻¹ChemAxon
Polarizability32.94 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0700900000-ff633c7fe1053e04f87bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dr-1452900000-2bbb79344a30d789c569JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0059-9100000000-78312a83f09cfd04d82cJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0310900000-c2d681741e17b5694c55JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1920700000-27eeb10b2cc5b4e3a23dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9700000000-e12bcec26fcb74e7e1deJSpectraViewer
Toxicity Profile
Route of ExposureOral (4) ; inhalation (4) ; dermal (4)
Mechanism of ToxicityAnaemia 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)
MetabolismZinc 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 ValuesLD50: 1800 mg/kg (Oral, Rat) (2) LD50: 225 mg/kg (Intraperitoneal, Mouse) (2)
Lethal DoseNot Available
Carcinogenicity (IARC Classification)No indication of carcinogenicity to humans (not listed by IARC).
Uses/SourcesNot Available
Minimum Risk LevelIntermediate Oral: 0.3 mg/kg/day (6) Chronic Oral: 0.3 mg/kg/day (6)
Health EffectsChronic 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)
SymptomsIngestion 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)
TreatmentZinc 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
DrugBank IDNot Available
HMDB IDNot Available
PubChem Compound ID31391
ChEMBL IDNot Available
ChemSpider ID29122
KEGG IDNot Available
UniProt IDNot Available
OMIM ID
ChEBI IDNot Available
BioCyc IDNot Available
CTD IDNot Available
Stitch IDZinc phenolsulfate
PDB IDNot Available
ACToR IDNot Available
Wikipedia LinkNot Available
References
Synthesis ReferenceNot Available
MSDST3D1463.pdf
General References
  1. 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 ]
  2. Lewis RJ (1996). Sax's Dangerous Properties of Industrial Materials. 9th ed. Volumes 1-3. New York, NY: Van Nostrand Reinhold.
  3. Wikipedia. Zinc. Last Updated 24 March 2009. [Link]
  4. 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]
  5. Wikipedia. Metallothionein. Last Updated 20 December 2008. [Link]
  6. 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 GenesNot Available
Down-Regulated GenesNot Available

Targets

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
  1. 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 ]