OXYGEN
Relevant Data
Food Additives Approved by European Union:
General Information
| Mainterm | OXYGEN |
| CAS Reg.No.(or other ID) | 7782-44-7 |
| Regnum |
177.2800 176.210 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 977 |
| IUPAC Name | molecular oxygen |
| InChI | InChI=1S/O2/c1-2 |
| InChI Key | MYMOFIZGZYHOMD-UHFFFAOYSA-N |
| Canonical SMILES | O=O |
| Molecular Formula | O2 |
| Wikipedia | dioxygen |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 31.998 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 0.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Q A A M A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 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 A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 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 | 34.1 |
| Monoisotopic Mass | 31.99 |
| Exact Mass | 31.99 |
| XLogP3 | None |
| XLogP3-AA | -1.1 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9777 |
| Human Intestinal Absorption | HIA+ | 0.9900 |
| Caco-2 Permeability | Caco2+ | 0.6634 |
| P-glycoprotein Substrate | Non-substrate | 0.9029 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9693 |
| Non-inhibitor | 0.9942 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9296 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4380 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8686 |
| CYP450 2D6 Substrate | Non-substrate | 0.9048 |
| CYP450 3A4 Substrate | Non-substrate | 0.8024 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8606 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9375 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9546 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9447 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9848 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9254 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9051 |
| Non-inhibitor | 0.9829 | |
| AMES Toxicity | Non AMES toxic | 0.6785 |
| Carcinogens | Carcinogens | 0.7190 |
| Fish Toxicity | Low FHMT | 0.9132 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7006 |
| Honey Bee Toxicity | High HBT | 0.8166 |
| Biodegradation | Ready biodegradable | 0.8584 |
| Acute Oral Toxicity | II | 0.7094 |
| Carcinogenicity (Three-class) | Non-required | 0.5316 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.0021 | LogS |
| Caco-2 Permeability | 1.4686 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0557 | LD50, mol/kg |
| Fish Toxicity | 1.9335 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.0583 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Inorganic compounds |
|---|---|
| Superclass | Homogeneous non-metal compounds |
| Class | Other non-metal organides |
| Subclass | Other non-metal oxides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Other non-metal oxides |
| Alternative Parents | |
| Molecular Framework | Not available |
| Substituents | Other non-metal oxide - Inorganic oxide |
| Description | This compound belongs to the class of inorganic compounds known as other non-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 belongs to the class of 'other non-metals'. |
From ClassyFire
Targets
- General Function:
- Iron ion binding
- Specific Function:
- Cytochrome c oxidase is the component of the respiratory chain that catalyzes the reduction of oxygen to water. Subunits 1-3 form the functional core of the enzyme complex. CO I is the catalytic subunit of the enzyme. Electrons originating in cytochrome c are transferred via the copper A center of subunit 2 and heme A of subunit 1 to the bimetallic center formed by heme A3 and copper B.
- Gene Name:
- MT-CO1
- Uniprot ID:
- P00395
- Molecular Weight:
- 57040.91 Da
- General Function:
- Voltage-gated proton channel activity
- Specific Function:
- NOH-1S is a voltage-gated proton channel that mediates the H(+) currents of resting phagocytes and other tissues. It participates in the regulation of cellular pH and is blocked by zinc. NOH-1L is a pyridine nucleotide-dependent oxidoreductase that generates superoxide and might conduct H(+) ions as part of its electron transport mechanism, whereas NOH-1S does not contain an electron transport chain.
- Gene Name:
- NOX1
- Uniprot ID:
- Q9Y5S8
- Molecular Weight:
- 64870.455 Da
- General Function:
- Oxygen transporter activity
- Specific Function:
- Involved in oxygen transport from the lung to the various peripheral tissues.
- Gene Name:
- HBA1
- Uniprot ID:
- P69905
- Molecular Weight:
- 15257.405 Da
- General Function:
- Oxygen transporter activity
- Specific Function:
- Involved in oxygen transport from the lung to the various peripheral tissues.LVV-hemorphin-7 potentiates the activity of bradykinin, causing a decrease in blood pressure.Spinorphin: functions as an endogenous inhibitor of enkephalin-degrading enzymes such as DPP3, and as a selective antagonist of the P2RX3 receptor which is involved in pain signaling, these properties implicate it as a regulator of pain and inflammation.
- Gene Name:
- HBB
- Uniprot ID:
- P68871
- Molecular Weight:
- 15998.34 Da
From T3DB