Octylsulfanylformic acid (CED0000071)

Record Information
Version1.0
Creation Date2026-08-25 15:10:42 UTC
Update Date2026-08-25 15:10:42 UTC
Accession NumberCHEM266510
Identification
Common NameOctylsulfanylformic acid
ClassSmall Molecule
Description
Octylsulfanylformic acid belongs to the organic thiocarbonic acid derivatives, a subclass of thiocarbonyl compounds within the organic compounds. It has the chemical formula C9H18O2S and an average molecular weight of 190.31 g/mol. This substance is classified as an organosulfur compound.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC9H18O2S
Average Molecular Mass190.310 g/mol
Monoisotopic Mass190.103 g/mol
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C9H18O2S/c1-2-3-4-5-6-7-8-12-9(10)11/h2-8H2,1H3,(H,10,11)
InChI KeySRTGEMMAYCVSBM-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
2476.0Log mg/kg[1400:4400]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
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)9.88685
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)12.923
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)10.821
G-protein coupled receptor 84 structureClick to view 3D structureG-protein coupled receptor 84Q9NQS5HumansPredicted (SEA)2.41333
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)15.492
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)4.9045
Click to view 3D structureTransient receptor potential cation channel subfamily V member 2Q9WUD2Rattus norvegicusPredicted (SEA)6.77288
Click to view 3D structureLiver carboxylesteraseQ29550Sus scrofaPredicted (SEA)0.700643
Click to view 3D structureJuvenile hormone esteraseQ9GPG0Manduca sextaPredicted (SEA)0.467095
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)29.3492
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)1.08989
Click to view 3D structureAcylcarnitine hydrolaseQ91WG0Mus musculusPredicted (SEA)0.311397
Click to view 3D structureLiver carboxylesterase B-1Q63010Rattus norvegicusPredicted (SEA)0.311397
Click to view 3D structureHistone deacetylase 11Q96DB2HumansPredicted (SEA)35.7328
Click to view 3D structureCG8425-PA [Drosophila melanogaster]A1ZA98Drosophila melanogasterPredicted (SEA)0.622794
Click to view 3D structureCAI-1 autoinducer sensor kinase/phosphatase CqsSQ9KM66Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)Predicted (SEA)1.63483
Click to view 3D structurePalmitoyltransferase ZDHHC7Q9NXF8HumansPredicted (SEA)0.155698
Palmitoyltransferase ZDHHC20 structureClick to view 3D structurePalmitoyltransferase ZDHHC20Q5W0Z9HumansPredicted (SEA)0.155698
UDP-3-O-acyl-N-acetylglucosamine deacetylase structureClick to view 3D structureUDP-3-O-acyl-N-acetylglucosamine deacetylaseO67648Aquifex aeolicus (strain VF5)Predicted (SEA)19.618
Fatty acid-binding protein, adipocyte structureClick to view 3D structureFatty acid-binding protein, adipocyteP15090HumansPredicted (SEA)5.3716
Click to view 3D structureCarnitine palmitoyltransferase 1AQ9MYX2Sus scrofaPredicted (SEA)0.233548
Free fatty acid receptor 1 structureClick to view 3D structureFree fatty acid receptor 1O14842HumansPredicted (SEA)34.0201
Click to view 3D structurePalmitoyltransferase ZDHHC2Q9UIJ5HumansPredicted (SEA)0.389246
Click to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)51.614
Geranylgeranyl pyrophosphate synthase structureClick to view 3D structureGeranylgeranyl pyrophosphate synthaseO95749HumansPredicted (SEA)2.95827
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available