Carbon dioxide
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Basic Info
| FADB-China ID | C0081 |
| Substance Name | Preservative |
| Substance Chinese Name | 防腐剂 |
| Molecular Name | Carbon dioxide |
| Molecular Chinese Name | 二氧化碳 |
| 2D Structure | |
| CAS Number | 124-38-9 |
| PubChem CID | 280 |
| Formula | CO2 |
| IUPAC Name | Carbon dioxide |
| InChI Key | CURLTUGMZLYLDI-UHFFFAOYSA-N |
| InChI | InChI=1S/CO2/c2-1-3 |
| Canonical SMILES | C(=O)=O |
| Isomeric SMILES | C(=O)=O |
| CFM-ID 3.0 | URL Link |
| Related links | Transportation, Processing, Circulation |
| Addition Purposes | Antiseptic |
| Molecular Synonyms |
Carbon dioxide
Carbonic anhydride
Dry ice
Carbonic acid gas
124-38-9
Carbonica
Carbon oxide, di-
Kohlendioxyd
Kohlensaure
Carbonic acid anhydride
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 44.009 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 18.3 |
| Monoisotopic Mass | 43.989829239 |
| Exact Mass | 43.989829239 |
| XLogP | 0.9 |
| Formal Charge | 0 |
| Heavy Atom Count | 3 |
| 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 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9848 |
| Human Intestinal Absorption | HIA+ | 0.9633 |
| Caco-2 Permeability | Caco2+ | 0.6158 |
| P-glycoprotein Substrate | Non-substrate | 0.8920 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9738 |
| Non-inhibitor | 0.9868 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9365 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6922 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8506 |
| CYP450 2D6 Substrate | Non-substrate | 0.9286 |
| CYP450 3A4 Substrate | Non-substrate | 0.8331 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9288 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9594 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9624 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9788 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9859 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9846 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9653 |
| Non-inhibitor | 0.9892 | |
| AMES Toxicity | AMES toxic | 0.5357 |
| Carcinogens | Carcinogens | 0.5702 |
| Fish Toxicity | Low FHMT | 0.6476 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6427 |
| Honey Bee Toxicity | High HBT | 0.7579 |
| Biodegradation | Ready biodegradable | 0.9430 |
| Acute Oral Toxicity | II | 0.5595 |
| Carcinogenicity (Three-class) | Non-required | 0.7391 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | 0.3885 | LogS |
| Caco-2 Permeability | 1.2439 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.2280 | LD50, mol/kg |
| Fish Toxicity | 1.1673 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0160 | pIGC50, ug/L |
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