Propionic acid
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Basic Info
| FADB-China ID | C0115 |
| Substance Name | Preservative |
| Substance Chinese Name | 防腐剂 |
| Molecular Name | Propionic acid |
| Molecular Chinese Name | 丙酸 |
| 2D Structure | |
| CAS Number | 79-09-4 |
| PubChem CID | 1032 |
| Formula | C3H6O2 |
| IUPAC Name | Propanoic acid |
| InChI Key | XBDQKXXYIPTUBI-UHFFFAOYSA-N |
| InChI | InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5) |
| Canonical SMILES | CCC(=O)O |
| Isomeric SMILES | CCC(=O)O |
| CFM-ID 3.0 | URL Link |
| Related links | Transportation, Processing, Circulation |
| Addition Purposes | Antiseptic |
| Molecular Synonyms |
Propionic acid
Propanoic acid
79-09-4
Ethylformic acid
Methylacetic acid
Ethanecarboxylic acid
Pseudoacetic acid
Metacetonic acid
Monoprop
Carboxyethane
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 74.079 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 40.2 |
| Monoisotopic Mass | 74.037 |
| Exact Mass | 74.037 |
| XLogP | 0.3 |
| Formal Charge | 0 |
| Heavy Atom Count | 5 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9410 |
| Human Intestinal Absorption | HIA+ | 0.9893 |
| Caco-2 Permeability | Caco2+ | 0.6324 |
| P-glycoprotein Substrate | Non-substrate | 0.7959 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9671 |
| Non-inhibitor | 0.9909 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9624 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5849 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7880 |
| CYP450 2D6 Substrate | Non-substrate | 0.9394 |
| CYP450 3A4 Substrate | Non-substrate | 0.8006 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8922 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9639 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9667 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9794 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9763 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9876 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9681 |
| Non-inhibitor | 0.9778 | |
| AMES Toxicity | Non AMES toxic | 0.9401 |
| Carcinogens | Carcinogens | 0.6548 |
| Fish Toxicity | Low FHMT | 0.5937 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8365 |
| Honey Bee Toxicity | High HBT | 0.7513 |
| Biodegradation | Ready biodegradable | 0.9079 |
| Acute Oral Toxicity | III | 0.9124 |
| Carcinogenicity (Three-class) | Non-required | 0.7073 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | 0.6067 | LogS |
| Caco-2 Permeability | 1.1352 | LogPapp, cm/s |
| Rat Acute Toxicity | 1.4864 | LD50, mol/kg |
| Fish Toxicity | 3.5551 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.6348 | pIGC50, ug/L |
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| Food Image |  |
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| Food Chinese Name | 渍菜（泡菜等） |
| Food Type | Processed food |
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