ETHYLENEDIAMINE SULFATE
General Information
| Mainterm | ETHYLENEDIAMINE SULFATE |
| CAS Reg.No.(or other ID) | 25723-52-8 |
| Regnum |
176.170 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 168015 |
| IUPAC Name | ethane-1,2-diamine;sulfuric acid |
| InChI | InChI=1S/C2H8N2.H2O4S/c3-1-2-4;1-5(2,3)4/h1-4H2;(H2,1,2,3,4) |
| InChI Key | BNZCDZDLTIHJAC-UHFFFAOYSA-N |
| Canonical SMILES | C(CN)N.OS(=O)(=O)O |
| Molecular Formula | C2H10N2O4S |
| Wikipedia | ethylenediamine sulfate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 158.172 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 1 |
| Complexity | 87.3 |
| CACTVS Substructure Key Fingerprint | A A A D c c B D 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 H A A Q C A A A A A D B A A Q A A A B A A I A A A A A A A D A A A A A A A A A A A I A A A A A A Q A A A A A A A A A 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 = = |
| Topological Polar Surface Area | 135.0 |
| Monoisotopic Mass | 158.036 |
| Exact Mass | 158.036 |
| 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 | 2 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.6052 |
| Human Intestinal Absorption | HIA- | 0.9233 |
| Caco-2 Permeability | Caco2- | 0.6342 |
| P-glycoprotein Substrate | Non-substrate | 0.6083 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9244 |
| Non-inhibitor | 0.9913 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9013 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5153 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8952 |
| CYP450 2D6 Substrate | Non-substrate | 0.8032 |
| CYP450 3A4 Substrate | Non-substrate | 0.7469 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8744 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8601 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9118 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8650 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9290 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9827 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.5905 |
| Non-inhibitor | 0.8878 | |
| AMES Toxicity | Non AMES toxic | 0.7031 |
| Carcinogens | Carcinogens | 0.6994 |
| Fish Toxicity | Low FHMT | 0.7692 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7215 |
| Honey Bee Toxicity | Low HBT | 0.5000 |
| Biodegradation | Not ready biodegradable | 0.5500 |
| Acute Oral Toxicity | III | 0.6844 |
| Carcinogenicity (Three-class) | Non-required | 0.7083 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.9999 | LogS |
| Caco-2 Permeability | -0.6703 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8804 | LD50, mol/kg |
| Fish Toxicity | 1.9229 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0050 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Organic sulfuric acids and derivatives |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Organic sulfuric acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Organic sulfuric acid or derivatives - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Primary amine - Organonitrogen compound - Primary aliphatic amine - Amine - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as organic sulfuric acids and derivatives. These are organic compounds containing the sulfuric acid or a derivative thereof. |
From ClassyFire