DIETHYL SULFATE
General Information
| Mainterm | DIETHYL SULFATE |
| CAS Reg.No.(or other ID) | 64-67-5 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6163 |
| IUPAC Name | diethyl sulfate |
| InChI | InChI=1S/C4H10O4S/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3 |
| InChI Key | DENRZWYUOJLTMF-UHFFFAOYSA-N |
| Canonical SMILES | CCOS(=O)(=O)OCC |
| Molecular Formula | C4H10O4S |
| Wikipedia | diethyl sulfate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 154.18 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Complexity | 130.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g 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 G g A A A A A A A A C g g 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 | 154.03 |
| Exact Mass | 154.03 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.9361 |
| Human Intestinal Absorption | HIA+ | 0.9912 |
| Caco-2 Permeability | Caco2- | 0.5917 |
| P-glycoprotein Substrate | Non-substrate | 0.8343 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6865 |
| Non-inhibitor | 0.9086 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9237 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5025 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.9008 |
| CYP450 2D6 Substrate | Non-substrate | 0.8537 |
| CYP450 3A4 Substrate | Non-substrate | 0.6332 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8642 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8268 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9179 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8064 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9760 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8746 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7552 |
| Non-inhibitor | 0.9157 | |
| AMES Toxicity | AMES toxic | 0.9107 |
| Carcinogens | Carcinogens | 0.8968 |
| Fish Toxicity | High FHMT | 0.7990 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8364 |
| Honey Bee Toxicity | High HBT | 0.8726 |
| Biodegradation | Ready biodegradable | 0.6195 |
| Acute Oral Toxicity | III | 0.8227 |
| Carcinogenicity (Three-class) | Non-required | 0.6481 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.8070 | LogS |
| Caco-2 Permeability | 0.3198 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2755 | LD50, mol/kg |
| Fish Toxicity | 2.0763 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.5754 | 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