Zinc dibutyldithiocarbamate (CHEM010045)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:15:39 UTC
Update Date2016-11-09 01:14:07 UTC
Accession NumberCHEM010045
Identification
Common NameZinc dibutyldithiocarbamate
ClassSmall Molecule
DescriptionA dithiocarbamate salt that is the zinc salt of dibutyldithiocarbamic acid.
Contaminant Sources
  • HPV EPA Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(T-4)-Bis(dibutylcarbamodithioato-kappas,kappas')zincChEBI
Bis(dibutyldithiocarbamato)zincChEBI
Dibutyldithiocarbamate zinc saltChEBI
Zinc bis(dibutyldithiocarbamate)ChEBI
Zinc bis(dibutyldithiocarbamoyl)disulfideChEBI
Zinc bis(dibutyldithiocarbamoyl)disulphideChEBI
Zinc bis(dibutylthiocarbamoyl)disulfideChEBI
Dibutyldithiocarbamic acid zinc saltGenerator
Zinc bis(dibutyldithiocarbamic acid)Generator
Zinc bis(dibutylthiocarbamoyl)disulphideGenerator
Zinc dibutyldithiocarbamic acidGenerator
Zinc di-N-butyldithiocarbamic acidGenerator
Chemical FormulaC18H36N2S4Zn
Average Molecular Mass474.120 g/mol
Monoisotopic Mass472.105 g/mol
CAS Registry Number136-23-2
IUPAC Namezinc(2+) ion bis((dibutylcarbamothioyl)sulfanide)
Traditional Namezinc(2+) ion bis((dibutylcarbamothioyl)sulfanide)
SMILES[Zn++].CCCCN(CCCC)C([S-])=S.CCCCN(CCCC)C([S-])=S
InChI IdentifierInChI=1S/2C9H19NS2.Zn/c2*1-3-5-7-10(9(11)12)8-6-4-2;/h2*3-8H2,1-2H3,(H,11,12);/q;;+2/p-2
InChI KeyBOXSVZNGTQTENJ-UHFFFAOYSA-L
Chemical Taxonomy
Description belongs to the class of organic compounds known as organic transition metal salts. These are organic salt compounds containing a transition metal atom in its ionic form.
KingdomOrganic compounds
Super ClassOrganic salts
ClassOrganic metal salts
Sub ClassOrganic transition metal salts
Direct ParentOrganic transition metal salts
Alternative Parents
Substituents
  • Organic transition metal salt
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Aliphatic acyclic 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 Solubility0.00078 g/LALOGPS
logP6.65ALOGPS
logP3.94ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area3.24 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity64.01 m³·mol⁻¹ChemAxon
Polarizability24.23 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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 ID144323
PubChem Compound ID8684
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=30697834