Calcium oxide
Relevant Data
Food Additives Approved in the United States
Food Additives Approved by WHO:
General Information
| Chemical name | Calcium oxide |
| E No. | E 529 |
| INS. | 529 |
| CAS number | 1305-78-8 |
| Group | No |
| Component of the group |
Group I, Additives (Group I) |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 14778 |
| IUPAC Name | oxocalcium |
| InChI | InChI=1S/Ca.O |
| InChI Key | ODINCKMPIJJUCX-UHFFFAOYSA-N |
| Canonical SMILES | O=[Ca] |
| Molecular Formula | CaO |
| Wikipedia | calcium oxide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 56.077 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 2.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Q A A I A A A A A g A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 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 | 17.1 |
| Monoisotopic Mass | 55.958 |
| Exact Mass | 55.958 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 2 |
| 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+ | 0.9837 |
| Human Intestinal Absorption | HIA+ | 0.9838 |
| Caco-2 Permeability | Caco2+ | 0.6708 |
| P-glycoprotein Substrate | Non-substrate | 0.8922 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9725 |
| Non-inhibitor | 0.9950 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9248 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4909 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8638 |
| CYP450 2D6 Substrate | Non-substrate | 0.8940 |
| CYP450 3A4 Substrate | Non-substrate | 0.8026 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8153 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9268 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9535 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9338 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9869 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9062 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9031 |
| Non-inhibitor | 0.9770 | |
| AMES Toxicity | Non AMES toxic | 0.7478 |
| Carcinogens | Carcinogens | 0.7198 |
| Fish Toxicity | Low FHMT | 0.8052 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6348 |
| Honey Bee Toxicity | High HBT | 0.8160 |
| Biodegradation | Ready biodegradable | 0.7705 |
| Acute Oral Toxicity | II | 0.5839 |
| Carcinogenicity (Three-class) | Non-required | 0.5245 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.1974 | LogS |
| Caco-2 Permeability | 1.4111 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2618 | LD50, mol/kg |
| Fish Toxicity | 1.6549 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.8438 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Inorganic compounds |
|---|---|
| Superclass | Mixed metal/non-metal compounds |
| Class | Alkaline earth metal organides |
| Subclass | Alkaline earth metal oxides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Alkaline earth metal oxides |
| Alternative Parents | |
| Molecular Framework | Not available |
| Substituents | Alkaline earth metal oxide - Inorganic oxide |
| Description | This compound belongs to the class of inorganic compounds known as alkaline earth metal oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen is an alkaline earth metal. |
From ClassyFire