DIMETHYL SULFATE
General Information
| Mainterm | DIMETHYL SULFATE |
| CAS Reg.No.(or other ID) | 77-78-1 |
| Regnum |
175.105 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6497 |
| IUPAC Name | dimethyl sulfate |
| InChI | InChI=1S/C2H6O4S/c1-5-7(3,4)6-2/h1-2H3 |
| InChI Key | VAYGXNSJCAHWJZ-UHFFFAOYSA-N |
| Canonical SMILES | COS(=O)(=O)OC |
| Molecular Formula | C2H6O4S |
| Wikipedia | dimethyl sulfate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 126.126 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Complexity | 107.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B A O A B 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 E g A A A A A A A A A A A A I C A A A A A A A A A A A A A D 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 | 61.0 |
| Monoisotopic Mass | 125.999 |
| Exact Mass | 125.999 |
| XLogP3 | None |
| XLogP3-AA | -0.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| 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+ | 0.9669 |
| Human Intestinal Absorption | HIA+ | 0.9792 |
| Caco-2 Permeability | Caco2- | 0.6081 |
| P-glycoprotein Substrate | Non-substrate | 0.8745 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8411 |
| Non-inhibitor | 0.9736 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9479 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5458 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8722 |
| CYP450 2D6 Substrate | Non-substrate | 0.8586 |
| CYP450 3A4 Substrate | Non-substrate | 0.6350 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8057 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8138 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9307 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7625 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9749 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9306 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8714 |
| Non-inhibitor | 0.9373 | |
| AMES Toxicity | AMES toxic | 0.9107 |
| Carcinogens | Carcinogens | 0.8711 |
| Fish Toxicity | High FHMT | 0.5000 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9419 |
| Honey Bee Toxicity | High HBT | 0.8698 |
| Biodegradation | Ready biodegradable | 0.6111 |
| Acute Oral Toxicity | II | 0.7407 |
| Carcinogenicity (Three-class) | Non-required | 0.6702 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.4363 | LogS |
| Caco-2 Permeability | 0.3368 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.7576 | LD50, mol/kg |
| Fish Toxicity | 2.1685 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.7950 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Organic sulfuric acids and derivatives |
| Subclass | Sulfuric acid esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Sulfuric acid diesters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Sulfuric acid diester - Alkyl sulfate - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as sulfuric acid diesters. These are organic compounds containing the sulfuric acid diester functional group with the generic structure ROS(OR')(=O)=O, (R,R'=organyl group). |
From ClassyFire