2,5,8,11-Tetraazadodecanebis(dithioic) acid, 2,5,8,11-tetrakis(dithiocarboxy)-, hexasodium salt (CHEM009294)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:02:14 UTC
Update Date2016-11-09 01:13:58 UTC
Accession NumberCHEM009294
Identification
Common Name2,5,8,11-Tetraazadodecanebis(dithioic) acid, 2,5,8,11-tetrakis(dithiocarboxy)-, hexasodium salt
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Hexasodium ({2-[bis(sulphanidylmethanethioyl)amino]ethyl}[2-({2-[bis(sulphanidylmethanethioyl)amino]ethyl}(sulphanidylmethanethioyl)amino)ethyl]carbamothioyl)sulphanideGenerator
Chemical FormulaC12H12N4Na6S12
Average Molecular Mass734.910 g/mol
Monoisotopic Mass733.710 g/mol
CAS Registry Number109066-20-8
IUPAC Namehexasodium ({2-[bis(sulfanidylmethanethioyl)amino]ethyl}[2-({2-[bis(sulfanidylmethanethioyl)amino]ethyl}(sulfanidylmethanethioyl)amino)ethyl]carbamothioyl)sulfanide
Traditional Namehexasodium ({2-[bis(sulfanidylmethanethioyl)amino]ethyl}[2-({2-[bis(sulfanidylmethanethioyl)amino]ethyl}(sulfanidylmethanethioyl)amino)ethyl]carbamothioyl)sulfanide
SMILES[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[S-]C(=S)N(CCN(CCN(C([S-])=S)C([S-])=S)C([S-])=S)CCN(C([S-])=S)C([S-])=S
InChI IdentifierInChI=1S/C12H18N4S12.6Na/c17-7(18)13(3-5-15(9(21)22)10(23)24)1-2-14(8(19)20)4-6-16(11(25)26)12(27)28;;;;;;/h1-6H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H,27,28);;;;;;/q;6*+1/p-6
InChI KeyOERSMPMSRWZZFU-UHFFFAOYSA-H
Chemical Taxonomy
Description belongs to the class of organic compounds known as ethylene bisdithiocarbamates. These are dithiocarbamic acids (or derivatives) resulting from the formal addition of a molecule of carbon disulfide to each amino group of ethylenediamine. In addition, compounds containing a 1,2-ethanediyl carbamodithioate moiety are also members of this class.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassDithiocarbamic acids and derivatives
Sub ClassDithiocarbamic acid esters
Direct ParentEthylene bisdithiocarbamates
Alternative Parents
Substituents
  • Ethylene bisdithiocarbamate
  • Organic alkali metal salt
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic sodium salt
  • Organic salt
  • Organosulfur compound
  • Organonitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
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 Solubility0.032 g/LALOGPS
logP3.41ALOGPS
logP7.94ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)1.03ChemAxon
Physiological Charge-6ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.96 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity172.48 m³·mol⁻¹ChemAxon
Polarizability56.96 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000900-523571373bd7cca1dd8eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000900-523571373bd7cca1dd8eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0000000900-523571373bd7cca1dd8eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0000000900-1bc437c48b773f865dddSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0000000900-1bc437c48b773f865dddSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-0000000900-1bc437c48b773f865dddSpectrum
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 IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available