2-Furoic Acid
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Basic Info
| Common Name | 2-Furoic Acid(F06782) |
| 2D Structure | |
| FRCD ID | F06782 |
| CAS Number | 88-14-2 |
| PubChem CID | 6919 |
| Formula | C5H4O3 |
| IUPAC Name | furan-2-carboxylic acid |
| InChI Key | SMNDYUVBFMFKNZ-UHFFFAOYSA-N |
| InChI | InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7) |
| Canonical SMILES | C1=COC(=C1)C(=O)O |
| Isomeric SMILES | C1=COC(=C1)C(=O)O |
| Wikipedia | 2-Furoic Acid |
| Synonyms |
Furan-2-carboxylic acid
Furancarboxylic acid
2-FUROIC ACID
88-14-2
2-Furancarboxylic acid
Pyromucic acid
2-Carboxyfuran
alpha-Furoic acid
FUROIC ACID
alpha-Furancarboxylic acid
|
| Classifies |
Food Additive
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organoheterocyclic compounds |
| Class | Furans |
| Subclass | Furoic acid and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Furoic acids |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Furoic acid - Heteroaromatic compound - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as furoic acids. These are organic compounds containing a furoic acid moiety, with a structure characterized by a furan ring bearing a carboxylic acid group at the C2 or C3 carbon atom. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 112.084 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Complexity | 99.8 |
| Monoisotopic Mass | 112.016 |
| Exact Mass | 112.016 |
| XLogP | 0.5 |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| 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+ | 0.9756 |
| Human Intestinal Absorption | HIA+ | 0.9870 |
| Caco-2 Permeability | Caco2+ | 0.5346 |
| P-glycoprotein Substrate | Non-substrate | 0.8081 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9496 |
| Non-inhibitor | 0.9180 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9086 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6977 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8106 |
| CYP450 2D6 Substrate | Non-substrate | 0.9307 |
| CYP450 3A4 Substrate | Non-substrate | 0.8118 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6807 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9562 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9660 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9394 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9826 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9404 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9873 |
| Non-inhibitor | 0.9769 | |
| AMES Toxicity | Non AMES toxic | 0.9439 |
| Carcinogens | Non-carcinogens | 0.7760 |
| Fish Toxicity | Low FHMT | 0.6057 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7123 |
| Honey Bee Toxicity | High HBT | 0.7024 |
| Biodegradation | Ready biodegradable | 0.9382 |
| Acute Oral Toxicity | II | 0.5412 |
| Carcinogenicity (Three-class) | Non-required | 0.4336 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.5426 | LogS |
| Caco-2 Permeability | 1.0100 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1269 | LD50, mol/kg |
| Fish Toxicity | 2.5161 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.5693 | pIGC50, ug/L |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| In vivo detoxification of furfural during lipid production by the oleaginous yeast Trichosporon fermentans. | Biotechnol Lett | 2012 Sep | 22648683 |