Flupropanate
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Basic Info
| Common Name | Flupropanate(F05958) |
| 2D Structure | |
| FRCD ID | F05958 |
| CAS Number | 756-09-2 |
| PubChem CID | 69789 |
| Formula | C3H2F4O2 |
| IUPAC Name | 2,2,3,3-tetrafluoropropanoic acid |
| InChI Key | PXRROZVNOOEPPZ-UHFFFAOYSA-N |
| InChI | InChI=1S/C3H2F4O2/c4-1(5)3(6,7)2(8)9/h1H,(H,8,9) |
| Canonical SMILES | C(C(C(=O)O)(F)F)(F)F |
| Isomeric SMILES | C(C(C(=O)O)(F)F)(F)F |
| Synonyms |
Flupropanate
756-09-2
3H-Tetrafluoropropionic acid
2,2,3,3-Tetrafluoropropionic acid
2,2,3,3-tetrafluoropropanoic acid
UNII-376KS3J2Q6
376KS3J2Q6
Propanoic acid, 2,2,3,3-tetrafluoro-
Flupropanate [ISO]
EINECS 212-049-7
|
| Classifies |
Predicted: Animal Toxin
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Alpha-halocarboxylic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Alpha-halocarboxylic acids |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Alpha-halocarboxylic acid - Monocarboxylic acid or derivatives - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl fluoride - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as alpha-halocarboxylic acids. These are carboxylic acids containing a halogen atom bonded to the alpha carbon atom. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 146.041 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 2 |
| Complexity | 121 |
| Monoisotopic Mass | 145.999 |
| Exact Mass | 145.999 |
| XLogP | 1.3 |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.9857 |
| Human Intestinal Absorption | HIA+ | 0.9777 |
| Caco-2 Permeability | Caco2+ | 0.5937 |
| P-glycoprotein Substrate | Non-substrate | 0.8946 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9845 |
| Non-inhibitor | 0.9829 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9514 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7994 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8272 |
| CYP450 2D6 Substrate | Non-substrate | 0.9355 |
| CYP450 3A4 Substrate | Non-substrate | 0.7789 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7803 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9082 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9308 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9554 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9285 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9938 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9965 |
| Non-inhibitor | 0.9646 | |
| AMES Toxicity | Non AMES toxic | 0.8951 |
| Carcinogens | Carcinogens | 0.6674 |
| Fish Toxicity | Low FHMT | 0.5481 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6044 |
| Honey Bee Toxicity | High HBT | 0.8097 |
| Biodegradation | Not ready biodegradable | 0.8906 |
| Acute Oral Toxicity | III | 0.8491 |
| Carcinogenicity (Three-class) | Non-required | 0.6967 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.2239 | LogS |
| Caco-2 Permeability | 1.2784 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4927 | LD50, mol/kg |
| Fish Toxicity | 1.8607 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0839 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Other Terrestrial Mammals,Edible Offal | Japan | 0.1ppm | |||
| Pig,Edible Offal | Japan | 0.1ppm | |||
| Cattle,Edible Offal | Japan | 0.1ppm | |||
| Other Terrestrial Mammals,Kidney | Japan | 0.1ppm | |||
| Pig,Kidney | Japan | 0.1ppm | |||
| Cattle,Kidney | Japan | 0.1ppm | |||
| Other Terrestrial Mammals,Liver | Japan | 0.1ppm | |||
| Pig,Liver | Japan | 0.1ppm | |||
| Cattle,Liver | Japan | 0.1ppm | |||
| Other Terrestrial Mammals,Fat | Japan | 0.1ppm | |||
| Pig,Fat | Japan | 0.1ppm | |||
| Cattle,Fat | Japan | 0.1ppm | |||
| Other Terrestrial Mammals,Muscle | Japan | 0.1ppm | |||
| Pig,Muscle | Japan | 0.1ppm | |||
| Cattle,Muscle | Japan | 0.1ppm |