CHLORATE
General Information
| Mainterm | CHLORATE |
| CAS Reg.No.(or other ID) | 14866-68-3 |
| Regnum |
178.1010 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 104770 |
| IUPAC Name | chlorate |
| InChI | InChI=1S/ClHO3/c2-1(3)4/h(H,2,3,4)/p-1 |
| InChI Key | XTEGARKTQYYJKE-UHFFFAOYSA-M |
| Canonical SMILES | [O-]Cl(=O)=O |
| Molecular Formula | ClO3- |
| Wikipedia | chlorate ion |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 83.447 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Complexity | 36.5 |
| CACTVS Substructure Key Fingerprint | A A A D c Q A A M 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 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 | 57.2 |
| Monoisotopic Mass | 82.954 |
| Exact Mass | 82.954 |
| XLogP3 | None |
| XLogP3-AA | 1.5 |
| Compound Is Canonicalized | True |
| Formal Charge | -1 |
| Heavy Atom Count | 4 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9719 |
| Human Intestinal Absorption | HIA+ | 0.9509 |
| Caco-2 Permeability | Caco2- | 0.5991 |
| P-glycoprotein Substrate | Non-substrate | 0.9185 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9720 |
| Non-inhibitor | 0.9948 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9492 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7316 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8353 |
| CYP450 2D6 Substrate | Non-substrate | 0.8034 |
| CYP450 3A4 Substrate | Non-substrate | 0.7121 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7740 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8175 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8965 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7831 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9678 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9725 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6850 |
| Non-inhibitor | 0.9696 | |
| AMES Toxicity | Non AMES toxic | 0.8454 |
| Carcinogens | Carcinogens | 0.7566 |
| Fish Toxicity | Low FHMT | 0.6065 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8288 |
| Honey Bee Toxicity | High HBT | 0.7754 |
| Biodegradation | Ready biodegradable | 0.9529 |
| Acute Oral Toxicity | II | 0.3948 |
| Carcinogenicity (Three-class) | Non-required | 0.5094 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.2877 | LogS |
| Caco-2 Permeability | 0.5126 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.7553 | LD50, mol/kg |
| Fish Toxicity | 0.8618 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3212 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Inorganic compounds |
|---|---|
| Superclass | Homogeneous non-metal compounds |
| Class | Non-metal oxoanionic compounds |
| Subclass | Non-metal chlorates |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Non-metal chlorates |
| Alternative Parents | |
| Molecular Framework | Not available |
| Substituents | Non-metal chlorate - Inorganic oxide |
| Description | This compound belongs to the class of inorganic compounds known as non-metal chlorates. These are inorganic non-metallic compounds containing a chlorate as its largest oxoanion. |
From ClassyFire