Record Information
Version1.0
Creation date2010-04-08 22:11:52 UTC
Update date2018-01-23 19:40:59 UTC
Primary IDFDB015482
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCarbon disulfide
DescriptionObsolete fumigant against insects in stored grain and potatoes. Carbon disulfide is found in kohlrabi and shiitake.
CAS Number75-15-0
Structure
Thumb
Synonyms
SynonymSource
Carbon disulphideChEBI
CS2ChEBI
Carbon bisulfideHMDB
Carbon bisulphideHMDB
Carbon disulphide, bsiHMDB
Carbon sulfide (CS2)HMDB
Dithiocarbonic anhydrideHMDB
Disulfide, carbonHMDB
Carbon disulfidebiospider
Carbon disulphide, BSIdb_source
Predicted Properties
PropertyValueSource
Water Solubility1.3 g/LALOGPS
logP2.25ALOGPS
logP1.95ChemAxon
logS-1.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity22.37 m³·mol⁻¹ChemAxon
Polarizability6.79 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaCS2
IUPAC namemethanedithione
InChI IdentifierInChI=1S/CS2/c2-1-3
InChI KeyQGJOPFRUJISHPQ-UHFFFAOYSA-N
Isomeric SMILESS=C=S
Average Molecular Weight76.141
Monoisotopic Molecular Weight75.94414138
Classification
Description belongs to the class of inorganic compounds known as other non-metal sulfides. These are inorganic compounds containing a sulfur atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen belongs to the class of other non-metals.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassOther non-metal organides
Sub ClassOther non-metal sulfides
Direct ParentOther non-metal sulfides
Alternative Parents
Substituents
  • Other non-metal sulfide
  • Inorganic sulfide
Molecular FrameworkNot Available
External Descriptors
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Source:

Biological location:

Role

Environmental role:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 15.77%; S 84.23%DFC
Melting PointMp -111.6°DFC
Boiling PointBp297 20°DFC
Experimental Water Solubility2.16 mg/mL at 20 oCYALKOWSKY,SH & HE,Y (2003)
Experimental logP1.94HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd04 1.29DFC
Refractive Indexn15D 1.6315DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9000000000-1be1dd1539f07de91257View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-9000000000-c32b774f5ef5f9e3b3b5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-9000000000-c32b774f5ef5f9e3b3b5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9000000000-c32b774f5ef5f9e3b3b5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-f8b0b78f7785ba1a8d02View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-f8b0b78f7785ba1a8d02View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9000000000-f8b0b78f7785ba1a8d02View in MoNA
MSMass Spectrum (Electron Ionization)splash10-004i-9000000000-4fd31585d55b0b9843c4View in MoNA
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID6108
ChEMBL IDCHEMBL1365180
KEGG Compound IDC19033
Pubchem Compound ID6348
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36574
CRC / DFC (Dictionary of Food Compounds) IDKCQ51-J:KCQ51-J
EAFUS IDNot Available
Dr. Duke IDCARBON-DISULFIDE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).