Showing metabocard for Carbon disulfide (BMDB0036574)

IdentificationTaxonomyPhysical propertiesSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:41:21 UTC
Update Date2020-06-04 20:38:28 UTC
MCDB ID BMDB0036574
Secondary Accession Numbers
  • BMDB36574
Metabolite Identification
Common NameCarbon disulfide
DescriptionCarbon disulfide, also known as CS2 or disulfide, carbon, 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. Carbon disulfide exists as a solid, possibly soluble (in water), and possibly neutral molecule. Carbon disulfide is a potentially toxic compound. Carbon disulfide has been found to be associated with several diseases known as pervasive developmental disorder not otherwise specified, nonalcoholic fatty liver disease, autism, and ulcerative colitis; also carbon disulfide has been linked to the inborn metabolic disorders including celiac disease.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Carbon disulphideChEBI
CS2ChEBI
Carbon bisulfideHMDB
Carbon bisulphideHMDB
Carbon disulphide, bsiHMDB
Carbon sulfide (CS2)HMDB
Dithiocarbonic anhydrideHMDB
Disulfide, carbonMeSH, HMDB
Chemical FormulaCS2
Average Molecular Weight76.141
Monoisotopic Molecular Weight75.94414138
IUPAC Namemethanedithione
Traditional Namecarbon disulfide
CAS Registry Number75-15-0
SMILES
S=C=S
InChI Identifier
InChI=1S/CS2/c2-1-3
InChI KeyQGJOPFRUJISHPQ-UHFFFAOYSA-N
Chemical Taxonomy
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
Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-111.6 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility2.16 mg/mL at 20 °CNot Available
LogP1.94Not Available
Predicted Properties
PropertyValueSource
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 FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9000000000-1be1dd1539f07de912572017-09-01View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-9000000000-c32b774f5ef5f9e3b3b52016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-9000000000-c32b774f5ef5f9e3b3b52016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9000000000-c32b774f5ef5f9e3b3b52016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-f8b0b78f7785ba1a8d022016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-f8b0b78f7785ba1a8d022016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9000000000-f8b0b78f7785ba1a8d022016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-9000000000-05fa4e3edea82fd450a42021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-9000000000-05fa4e3edea82fd450a42021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9000000000-05fa4e3edea82fd450a42021-09-23View Spectrum
MSMass Spectrum (Electron Ionization)splash10-004i-9000000000-4fd31585d55b0b9843c42014-09-20View Spectrum
1D NMR13C NMR Spectrum (1D, 15.09 MHz, CDCl3, experimental)Not Available2014-09-23View Spectrum
Concentrations
StatusValueReferenceDetails
Detected and Quantified0.00022 uM details
Detected and Quantified0.00024 uM details
Detected and Quantified0.00024 uM details
Detected and Quantified0.00033 uM details
Detected and Quantified0.00044 uM details
Detected and Quantified0.00055 uM details
Detected and Quantified0.00042 uM details
Detected and Quantified0.00044 uM details
Detected and Quantified0.00023 uM details
Detected and Quantified0.00029 uM details
Detected and Quantified0.00076 uM details
Detected and Quantified0.00079 uM details
HMDB IDHMDB0036574
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015482
KNApSAcK IDNot Available
Chemspider ID6108
KEGG Compound IDC19033
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCarbon disulfide
METLIN IDNot Available
PubChem Compound6348
PDB IDNot Available
ChEBI ID23012
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Vazquez-Landaverde PA, Torres JA, Qian MC: Quantification of trace volatile sulfur compounds in milk by solid-phase microextraction and gas chromatography-pulsed flame photometric detection. J Dairy Sci. 2006 Aug;89(8):2919-27. doi: 10.3168/jds.S0022-0302(06)72564-4. [PubMed:16840607 ]