Bis(m-methanethiolato)tetranitrosyldiiron (CHEM029203)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 01:00:27 UTC
Update Date2016-11-09 01:18:50 UTC
Accession NumberCHEM029203
Identification
Common NameBis(m-methanethiolato)tetranitrosyldiiron
ClassSmall Molecule
DescriptionBis(m-methanethiolato)tetranitrosyldiiron is isolated from pickled vegetables consumed in Linxian, China.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Bis(m-(methanethiolato))tetranitrosodiironHMDB
Bis(m-methylthio)tetranitrosyldiironHMDB
Bis(methanethiolato)tetranitrosyldi-ironHMDB
Bis(mu-(methanethiolato))tetranitrosyldi-ironHMDB
Roussin red methyl esterHMDB
Roussin'S redHMDB
Roussin'S red methyl esterHMDB
Chemical FormulaC2H6Fe2N4O4S2
Average Molecular Mass325.913 g/mol
Monoisotopic Mass325.853 g/mol
CAS Registry Number16071-96-8
IUPAC NameNot Available
Traditional NameNot Available
SMILESC[S]1[Fe]2(N=O)(N=O)[S](C)[Fe]12(N=O)N=O
InChI IdentifierInChI=1S/2CH3S.2Fe.4NO/c2*1-2;;;4*1-2/h2*1H3;;;;;;/q;;2*+2;4*-1
InChI KeyKFULJHPUIROTDJ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as metalloheterocyclic compounds. These are heterocyclic compounds contain one metal ring atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassMetalloheterocyclic compounds
Sub ClassNot Available
Direct ParentMetalloheterocyclic compounds
Alternative Parents
Substituents
  • Organic metal salt
  • Organic transition metal salt
  • Metalloheterocycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic salt
  • Organosulfur compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic 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 Solubility0.41 g/LALOGPS
logP1.53ALOGPS
logS-2.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area117.72 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity48.03 m³·mol⁻¹ChemAxon
Polarizability22.62 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-002b-9062000000-746d79f1eaa451d13196Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0009000000-60af9a7269b3d522eecfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0009000000-60af9a7269b3d522eecfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0009000000-60af9a7269b3d522eecfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0009000000-1137406be7f1e405bef8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0009000000-1137406be7f1e405bef8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-0009000000-1137406be7f1e405bef8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0009000000-176aa994bc092c013851Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0009000000-dcaaf27e5fda98be034eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-0039000000-7b2dc4e8df2ab4b530d8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0009000000-40e876e0fd9e6b3fdbc4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0009000000-ce9787738bd4405c6b21Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0092000000-fa4f4af92c15cac8a898Spectrum
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 IDHMDB0035290
FooDB IDFDB013955
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 References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.