Carbon Disulfide

Basic Info

Common NameCarbon Disulfide(F03408)
2D Structure
Description

Carbon disulfide is found in kohlrabi. Obsolete fumigant against insects in stored grain and potatoes.

FRCD IDF03408
CAS Number75-15-0
PubChem CID6348
FormulaCS2
IUPAC Name

methanedithione

InChI Key

QGJOPFRUJISHPQ-UHFFFAOYSA-N

InChI

InChI=1S/CS2/c2-1-3

Canonical SMILES

C(=S)=S

Isomeric SMILES

C(=S)=S

WikipediaCarbon Disulfide
Synonyms
        
            CARBON DISULFIDE
        
            Carbon disulphide
        
            Carbon bisulfide
        
            75-15-0
        
            Dithiocarbonic anhydride
        
            Carbon bisulphide
        
            Schwefelkohlenstoff
        
            Weeviltox
        
            Wegla dwusiarczek
        
            methanedithione
Classifies
                

                  
                    Pollutant
                  
                    Pesticide
Update DateNov 13, 2018 17:07

Chemical Taxonomy

KingdomInorganic compounds
SuperclassHomogeneous non-metal compounds
ClassOther non-metal organides
SubclassOther non-metal sulfides
Intermediate Tree NodesNot available
Direct ParentOther non-metal sulfides
Alternative Parents
Molecular FrameworkNot available
SubstituentsOther non-metal sulfide - Inorganic sulfide
DescriptionThis compound 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.

Properties

Property NameProperty Value
Molecular Weight76.131
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Complexity18.3
Monoisotopic Mass75.944
Exact Mass75.944
XLogP2.1
Formal Charge0
Heavy Atom Count3
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9763
Human Intestinal AbsorptionHIA+0.9930
Caco-2 PermeabilityCaco2+0.7055
P-glycoprotein SubstrateNon-substrate0.9109
P-glycoprotein InhibitorNon-inhibitor0.9680
Non-inhibitor0.9910
Renal Organic Cation TransporterNon-inhibitor0.9265
Distribution
Subcellular localizationLysosome0.6314
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8380
CYP450 2D6 SubstrateNon-substrate0.8379
CYP450 3A4 SubstrateNon-substrate0.8255
CYP450 1A2 InhibitorNon-inhibitor0.8221
CYP450 2C9 InhibitorNon-inhibitor0.8716
CYP450 2D6 InhibitorNon-inhibitor0.9677
CYP450 2C19 InhibitorNon-inhibitor0.9081
CYP450 3A4 InhibitorNon-inhibitor0.9628
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7801
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9572
Non-inhibitor0.9708
AMES ToxicityNon AMES toxic0.9133
CarcinogensCarcinogens 0.6525
Fish ToxicityHigh FHMT0.5623
Tetrahymena Pyriformis ToxicityHigh TPT0.5910
Honey Bee ToxicityHigh HBT0.8826
BiodegradationNot ready biodegradable0.9562
Acute Oral ToxicityIII0.8106
Carcinogenicity (Three-class)Non-required0.5038
Model Value Unit
Absorption
Aqueous solubility-0.9546LogS
Caco-2 Permeability1.6659LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity1.8336LD50, mol/kg
Fish Toxicity1.7945pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.0258pIGC50, ug/L

MRLs

FoodProduct CodeCountryMRLsApplication DateNotes
Other Cereals Do Not Include RiceBritain0.1mg/kg
RiceBritain0.1mg/kg
MilletBritain0.1mg/kg
BuckwheatBritain0.1mg/kg
MaizeBritain0.1mg/kg
TriticaleBritain0.1mg/kg
OatsBritain0.1mg/kg
SorghumBritain0.1mg/kg
BarleyBritain0.1mg/kg
RyeBritain0.1mg/kg
WheatBritain0.1mg/kg

References

TitleJournalDatePubmed ID
Mechanism of Resistance in Mungbean [<i>Vigna radiata</i> (L.) R. Wilczek var. <i>radiata</i>] to bruchids, <i>Callosobruchus</i> spp. (Coleoptera: Bruchidae).Front Plant Sci201728676807
Modification of porous starch for the adsorption of heavy metal ions from aqueoussolution.Food Chem2015 Aug 1525794731
Dose-dependent changes of chemical attributes in irradiated sausages.Meat Sci2011 May21232877
[Determination of 4 dithiocarbamate residues in 22 matrices by gaschromatography].Se Pu2010 Dec21438370
Synthesis and antiviral activities of chiral thiourea derivatives containing analpha-aminophosphonate moiety.J Agric Food Chem2009 Feb 2519199594
Pesticide residue monitoring of Brazilian fruit for export 2006-2007.Food Addit Contam Part B Surveill200924785176
Synthesis and antimicrobial activity of some derivatives of(7-hydroxy-2-oxo-2H-chromen-4-yl)-acetic acid hydrazide.Molecules2006 Mar 717962784
Kinetics of maneb degradation during thermal treatment of tomatoes.J Agric Food Chem2004 Mar 1014995123
Headspace gas-liquid chromatographic determination of dithiocarbamate residues infruits and vegetables with confirmation by conversion to ethylenethiourea.J AOAC Int1996 Nov-Dec8946720
[Determination of dithiocarbamate residues in foodstuff by head space gaschromatography and flame photometric detection].Z Lebensm Unters Forsch1995 Jul7571868
Effect of metabolic inhibitors, methylxanthines, antioxidants, alkali metals, andcorn oil on 1,2-dimethylhydrazine carcinogenicity in rats.Anticancer Res1992 May-Jun1622151
[Prevention of the toxic action of carbon disulfide on the oral mucosa of experimental animals].Stomatologiia (Mosk)1987 May-Jun2887048
Synergistic neurotoxicity of carbon tetrachloride/carbon disulfide (80/20 fumigants) and other pesticides in grain storage workers.Acta Pharmacol Toxicol (Copenh)19863535379
Neurobehavioral toxicity of carbon disulfide.Neurobehav Toxicol Teratol1981 Winter7038525