Bis(1,5-diphenyl-1,4-pentadien-3-one) palladium(0) (CHEM001349)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesTargets (6)XML
Record Information
Version1.0
Creation Date2009-06-19 21:58:59 UTC
Update Date2026-04-06 11:57:17 UTC
Accession NumberCHEM001349
Identification
Common NameBis(1,5-diphenyl-1,4-pentadien-3-one) palladium(0)
ClassSmall Molecule
DescriptionBis(1,5-diphenyl-1,4-pentadien-3-one) palladium(0) is a chemical compound of palladium. Palladium is a chemical element with the chemical symbol Pd and an atomic number of 46. It is found as a free metal alloyed with gold and other platinum group metals and in the rare minerals cooperite and polarite. (2)
Contaminant Sources
  • T3DB toxins
Contaminant Type
  • Aromatic Hydrocarbon
  • Industrial/Workplace Toxin
  • Organic Compound
  • Organometallic
  • Palladium Compound
  • Synthetic Compound
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC34H30O2Pd
Average Molecular Mass577.020 g/mol
Monoisotopic Mass576.128 g/mol
CAS Registry Number32005-36-0
IUPAC Namebis({[(1E,4E)-1,5-diphenylpenta-1,4-dien-3-yl]oxy})palladium
Traditional Namebis({[(1E,4E)-1,5-diphenylpenta-1,4-dien-3-yl]oxy})palladium
SMILESO([Pd]OC(\C=C\C1=CC=CC=C1)\C=C\C1=CC=CC=C1)C(\C=C\C1=CC=CC=C1)\C=C\C1=CC=CC=C1
InChI IdentifierInChI=1S/2C17H15O.Pd/c2*18-17(13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16;/h2*1-14,17H;/q2*-1;+2/b2*13-11+,14-12+;
InChI KeyJLGCHXPSSHOWRL-SVLSSHOZSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassStyrenes
Direct ParentStyrenes
Alternative Parents
Substituents
  • Styrene
  • Organic metal salt
  • Organic transition metal salt
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic salt
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Membrane
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateSolid
AppearanceWhite powder.
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility2.5e-05 g/LALOGPS
logP7.3ALOGPS
logP10.75ChemAxon
logS-7.4ALOGPS
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity153.16 m³·mol⁻¹ChemAxon
Polarizability57.07 ųChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00or-0050090000-1e0f904aa7c9a2f1d82aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-1192010000-6c62d139b24d9e9f6ee5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gbc-6970000000-b32678497c9a15854283Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0001090000-a12aa01470f092ef8d32Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-003l-3292240000-2a9f82daec6d60562c88Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0uei-3796220000-333b4ae85ef0ec100db4Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityDue to their ability to form strong complexes with both inorganic and organic ligands, palladium ions can disturb cellular equilibria, replace other essential ions, and interact with functional groups of macromolecules, such as proteins or DNA. Palladium complexes binding to DNA and RNA leads to strand breakage. Palladium ions are able to inhibit most major cellular functions, including DNA and RNA synthesis. Palladium compounds have been shown to bind to and inhibit various enzymes, including creatine kinase and prolyl hydroxylase. (3)
MetabolismPalladium may be absorbed through oral, dermal, and inhalation exposure. Once in the body it distributes to the kidney, liver, spleen, lymph nodes, adrenal gland, lung and bone. Palladium's ability to form complexes allows it the bind to amino acids, proteins, DNA, and other macromolecules. Palladium and its metabolites are excreted in the urine and faeces. (1)
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)No indication of carcinogenicity to humans (not listed by IARC).
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsContact with palladium may cause palladium sensitivity and allergy. Animal studies have shown that palladium may damage the liver and kidney. (3)
SymptomsSkin contact with palladium may cause contact dermatitis, erythema, and oedema. (3)
TreatmentNot Available
Concentrations
Not Available
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 IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available