Zinc salicylate (CED0002079)

Record Information
Version1.0
Creation Date2016-05-22 06:35:42 UTC
Update Date2026-04-17 15:36:46 UTC
Accession NumberCHEM019864
Identification
Common NameZinc salicylate
ClassSmall Molecule
Description
Zinc salicylate is an organic compound with the formula C14H10O6Zn and an average molecular weight of 339.61 g/mol. Zinc salicylate belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. This compound is utilized as an industrial biocide and is used in Polyvinyl Chloride plastics. It has been recorded as being released from household cleaning and consumer products, specifically pipe accessories.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Zinc(2+) ion 2-hydroxybenzoate 2-oxidobenzoateGenerator
Zinc(2+) ion 2-hydroxybenzoic acid 2-oxidobenzoic acidGenerator
Chemical FormulaC14H10O6Zn
Average Molecular Mass339.610 g/mol
Monoisotopic Mass337.977 g/mol
CAS Registry Number16283-36-6
IUPAC Namezinc(2+) ion 2-hydroxybenzoic acid 2-oxidobenzoate
Traditional Namezinc(2+) ion salicylic 2-oxidobenzoate
SMILES[Zn++].OC(=O)C1=CC=CC=C1O.[O-]C(=O)C1=CC=CC=C1[O-]
InChI IdentifierInChI=1S/2C7H6O3.Zn/c2*8-6-4-2-1-3-5(6)7(9)10;/h2*1-4,8H,(H,9,10);/q;;+2/p-2
InChI KeyPZXFWBWBWODQCS-UHFFFAOYSA-L
Chemical Taxonomy
Description Belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentSalicylic acids
Alternative Parents
Substituents
  • Salicylic acid
  • Benzoic acid
  • Benzoyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Phenoxide
  • Vinylogous acid
  • Carboxylic acid salt
  • Organic transition metal salt
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Organic salt
  • Aromatic homomonocyclic compound
Molecular FrameworkNot Available
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility7 g/LALOGPS
logP1.71ALOGPS
logP1.98ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)2.79ChemAxon
pKa (Strongest Basic)-6.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area63.19 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity56.68 m³·mol⁻¹ChemAxon
Polarizability12.02 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
997.0Log mg/kg[560:1800]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
562Pipe AccessoriesHousehold cleaning & consumer productsNot Available
635ButtonsTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)72.9447
Nicotinate phosphoribosyltransferase structureClick to view 3D structureNicotinate phosphoribosyltransferaseQ6XQN6HumansPredicted (SEA)0.311397
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)73.4118
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)70.1422
Click to view 3D structureCarbonic anhydrase 15Q99N23Mus musculusPredicted (SEA)26.5466
Click to view 3D structureHTH-type transcriptional regulator MgrAP0C1S0Staphylococcus aureusPredicted (SEA)1.40129
p-hydroxybenzoate hydroxylase structureClick to view 3D structurep-hydroxybenzoate hydroxylaseP00438Pseudomonas fluorescensPredicted (SEA)16.7376
Click to view 3D structureAdvanced glycosylation end product-specific receptorQ63495Rattus norvegicusPredicted (SEA)1.55698
Click to view 3D structureD-alanine--D-alanine ligaseQ47758Enterococcus faecalis (strain ATCC 700802 / V583)Predicted (SEA)4.04816
Aldo-keto reductase family 1 member C2 structureClick to view 3D structureAldo-keto reductase family 1 member C2P52895HumansPredicted (SEA)32.3074
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)110.079
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)258.849
Aldo-keto reductase family 1 member C3 structureClick to view 3D structureAldo-keto reductase family 1 member C3P42330HumansPredicted (SEA)46.8652
Click to view 3D structureTrans-cinnamate 4-monooxygenaseQ04468Helianthus tuberosusPredicted (SEA)4.28171
Hepatocyte nuclear factor 4-alpha structureClick to view 3D structureHepatocyte nuclear factor 4-alphaP41235HumansPredicted (SEA)4.98235
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)284.15
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)224.128
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P23219HumansPredicted (SEA)100.737
Amyloid-beta precursor protein structureClick to view 3D structureAmyloid-beta precursor proteinP05067HumansPredicted (SEA)110.234
High mobility group protein B1 structureClick to view 3D structureHigh mobility group protein B1P09429HumansPredicted (SEA)1.24559
Lysine-specific demethylase 4A structureClick to view 3D structureLysine-specific demethylase 4AO75164HumansPredicted (SEA)25.5345
Myeloperoxidase structureClick to view 3D structureMyeloperoxidaseP05164HumansPredicted (SEA)48.5779
Lysine-specific demethylase 4E structureClick to view 3D structureLysine-specific demethylase 4EB2RXH2HumansPredicted (SEA)36.1999
Serine/threonine-protein kinase pim-1 structureClick to view 3D structureSerine/threonine-protein kinase pim-1P11309HumansPredicted (SEA)1553.01
Click to view 3D structureMetallo beta-lactamaseQ6TUJ4Pseudomonas aeruginosaPredicted (SEA)5.83869
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID85356
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References