O,O-DIETHYL DITHIOBIS(THIOFORMATE)
General Information
| Mainterm | O,O-DIETHYL DITHIOBIS(THIOFORMATE) |
| CAS Reg.No.(or other ID) | 502-55-6 |
| Regnum |
177.2600 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 10404 |
| IUPAC Name | O-ethyl (ethoxycarbothioyldisulfanyl)methanethioate |
| InChI | InChI=1S/C6H10O2S4/c1-3-7-5(9)11-12-6(10)8-4-2/h3-4H2,1-2H3 |
| InChI Key | FVIGODVHAVLZOO-UHFFFAOYSA-N |
| Canonical SMILES | CCOC(=S)SSC(=S)OCC |
| Molecular Formula | C6H10O2S4 |
| Wikipedia | dixanthogen |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 242.384 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 7 |
| Complexity | 142.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g M A B w A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G g Q A A A A A A A C g g A I C A A A A B A A E A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 133.0 |
| Monoisotopic Mass | 241.956 |
| Exact Mass | 241.956 |
| XLogP3 | None |
| XLogP3-AA | 3.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9714 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.5501 |
| P-glycoprotein Substrate | Non-substrate | 0.8319 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8227 |
| Non-inhibitor | 0.9710 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9145 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5248 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8588 |
| CYP450 2D6 Substrate | Non-substrate | 0.8654 |
| CYP450 3A4 Substrate | Non-substrate | 0.7402 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6420 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6659 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9056 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6994 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7414 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5077 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8337 |
| Non-inhibitor | 0.9442 | |
| AMES Toxicity | Non AMES toxic | 0.7985 |
| Carcinogens | Carcinogens | 0.7856 |
| Fish Toxicity | High FHMT | 0.7061 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7124 |
| Honey Bee Toxicity | High HBT | 0.9363 |
| Biodegradation | Not ready biodegradable | 0.7553 |
| Acute Oral Toxicity | II | 0.7585 |
| Carcinogenicity (Three-class) | Non-required | 0.6160 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.3870 | LogS |
| Caco-2 Permeability | 1.4236 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.7341 | LD50, mol/kg |
| Fish Toxicity | 2.4514 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.8731 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Organic disulfides |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Organic disulfides |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Organic disulfide - Sulfenyl compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as organic disulfides. These are organosulfur compounds with the general formula RSSR' (R,R' = alkyl, aryl). |
From ClassyFire