Zinc, bis[O,O-bis(tetrapropylenephenyl) phosphorodithioato-.kappa.S,.kappa.S']- (CHEM009327)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:02:54 UTC
Update Date2016-11-09 01:13:58 UTC
Accession NumberCHEM009327
Identification
Common NameZinc, bis[O,O-bis(tetrapropylenephenyl) phosphorodithioato-.kappa.S,.kappa.S']-
ClassSmall Molecule
Description
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Zinc(2+) ion bis(O,O-bis[4-(2,4-dimethyl-3-propylheptyl)phenyl] sulfanidylphosphonothioic acid)Generator
Zinc(2+) ion bis(O,O-bis[4-(2,4-dimethyl-3-propylheptyl)phenyl] sulphanidylphosphonothioate)Generator
Zinc(2+) ion bis(O,O-bis[4-(2,4-dimethyl-3-propylheptyl)phenyl] sulphanidylphosphonothioic acid)Generator
Chemical FormulaC72H116O4P2S4Zn
Average Molecular Mass1301.280 g/mol
Monoisotopic Mass1298.652 g/mol
CAS Registry Number11059-65-7
IUPAC Namezinc(2+) ion bis(O,O-bis[4-(2,4-dimethyl-3-propylheptyl)phenyl] sulfanidylphosphonothioate)
Traditional Namezinc(2+) ion bis(O,O-bis[4-(2,4-dimethyl-3-propylheptyl)phenyl] sulfanidylphosphonothioate)
SMILES[Zn++].CCCC(C)C(CCC)C(C)CC1=CC=C(OP([S-])(=S)OC2=CC=C(CC(C)C(CCC)C(C)CCC)C=C2)C=C1.CCCC(C)C(CCC)C(C)CC1=CC=C(OP([S-])(=S)OC2=CC=C(CC(C)C(CCC)C(C)CCC)C=C2)C=C1
InChI IdentifierInChI=1S/2C36H59O2PS2.Zn/c2*1-9-13-27(5)35(15-11-3)29(7)25-31-17-21-33(22-18-31)37-39(40,41)38-34-23-19-32(20-24-34)26-30(8)36(16-12-4)28(6)14-10-2;/h2*17-24,27-30,35-36H,9-16,25-26H2,1-8H3,(H,40,41);/q;;+2/p-2
InChI KeyJVQCNSRVEPWJNL-UHFFFAOYSA-L
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropanes
Direct ParentPhenylpropanes
Alternative Parents
Substituents
  • Phenylpropane
  • Phenoxy compound
  • Phosphorodithioic acid o,o-diester
  • Organic thiophosphoric acid or derivatives
  • Thiophosphoric acid ester
  • Organic transition metal salt
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic salt
  • Organooxygen compound
  • 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
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility2.2e-05 g/LALOGPS
logP10.05ALOGPS
logP14.55ChemAxon
logS-7.8ALOGPS
pKa (Strongest Acidic)1.31ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count40ChemAxon
Refractivity189.02 m³·mol⁻¹ChemAxon
Polarizability74.78 ųChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
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 ID22833431
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available