Benzylcarbamodithioic acid (CED0000083)

Record Information
Version1.0
Creation Date2026-08-25 06:29:11 UTC
Update Date2026-08-25 06:29:11 UTC
Accession NumberCHEM260749
Identification
Common NameBenzylcarbamodithioic acid
ClassSmall Molecule
Description
Benzylcarbamodithioic acid belongs to the benzene and substituted derivatives, a class of benzenoids within the organic compounds. It has the formula C8H9NS2 and an average molecular weight of 183.30 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC8H9NS2
Average Molecular Mass183.300 g/mol
Monoisotopic Mass183.018 g/mol
CAS Registry Number15867-06-8
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C8H9NS2/c10-8(11)9-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10,11)
InChI KeyNLGSBXAWUUVELO-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
365.0Log mg/kg[210:650]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Trace amine-associated receptor 1 structureClick to view 3D structureTrace amine-associated receptor 1Q96RJ0HumansPredicted (SEA)19.4623
Glucose-6-phosphatase catalytic subunit 1 structureClick to view 3D structureGlucose-6-phosphatase catalytic subunit 1P35575HumansPredicted (SEA)0.700643
Click to view 3D structureCarboxypeptidase A1P00730Bos taurusPredicted (SEA)10.5875
Transient receptor potential cation channel subfamily A member 1 structureClick to view 3D structureTransient receptor potential cation channel subfamily A member 1O75762HumansPredicted (SEA)16.1926
Click to view 3D structureMast cell carboxypeptidase AP15088HumansPredicted (SEA)21.2528
Click to view 3D structureTrace amine-associated receptor 1Q923Y8Mus musculusPredicted (SEA)14.4021
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)448.645
Neprilysin structureClick to view 3D structureNeprilysinP08473HumansPredicted (SEA)141.53
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)570.946
Click to view 3D structureNeprilysinP07861Rattus norvegicusPredicted (SEA)152.584
Cruzipain structureClick to view 3D structureCruzipainP25779Trypanosoma cruziPredicted (SEA)136.392
Cytochrome P450 2A6 structureClick to view 3D structureCytochrome P450 2A6P11509HumansPredicted (SEA)28.1814
Click to view 3D structure5-hydroxytryptamine receptor 2AP14842Rattus norvegicusPredicted (SEA)635.795
Click to view 3D structureSigma non-opioid intracellular receptor 1Q60492Cavia porcellusPredicted (SEA)553.819
Macrophage migration inhibitory factor structureClick to view 3D structureMacrophage migration inhibitory factorP14174HumansPredicted (SEA)17.1268
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)1090.59
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)779.115
Protein deacetylase HDAC6 structureClick to view 3D structureProtein deacetylase HDAC6Q9UBN7HumansPredicted (SEA)1524.21
Click to view 3D structureTrace amine-associated receptor 1Q923Y9Rattus norvegicusPredicted (SEA)29.5049
Click to view 3D structureNeprilysinP08049Oryctolagus cuniculusPredicted (SEA)231.212
Click to view 3D structureAldehyde dehydrogenase 1A1P51647Rattus norvegicusPredicted (SEA)1.63483
Angiotensin-converting enzyme structureClick to view 3D structureAngiotensin-converting enzymeP12821HumansPredicted (SEA)319.26
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)824.112
Click to view 3D structureSodium-dependent dopamine transporterP23977Rattus norvegicusPredicted (SEA)425.524
Carboxypeptidase A1 structureClick to view 3D structureCarboxypeptidase A1P15085HumansPredicted (SEA)113.66
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available