3-Furoic acid
PubChem CID: 10268
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| Compound Synonyms | 3-FUROIC ACID, furan-3-carboxylic acid, 488-93-7, 3-Furancarboxylic acid, 3-carboxyfuran, 3-Furanoic acid, MFCD00005350, 88A3S7RG98, EINECS 207-689-9, NSC 349941, NSC-349941, CHEBI:30846, DTXSID50197611, UNII-88A3S7RG98, 3-Furancarboxylic Acid, 3-Carboxyfuran, 3-Furanoic Acid, NSC 349941, 3-Furanoate, 3-FUROICACID, 3-furan carboxylic acid, 3-Furoic acid, 98%, Furan-3 -carboxylic acid, bmse000842, SCHEMBL142183, Furan-3-Carboxylic Acid,(S), 3-Furancarboxylic acid (9CI), DTXCID10120102, ALBB-005990, BCP26912, CS-D0170, BBL025800, GEO-01450, NSC349941, s6097, STK503655, AKOS000121066, AC-4439, FF03625, PB30525, PS-4247, SB20113, BP-13035, HY-21075, PD124066, SY003999, 3-Furancarboxylic acid, 3-furoyl chloride, 3-Furoic acid, purum, >=98.0% (T), DB-028511, F0304, NS00015313, EN300-23735, Furan-3-carboxylic acid, 3-Furancarboxylic acid, F2191-0244, Z164706016, InChI=1/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7, 207-689-9 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 50.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Deep Smiles | OC=O)ccocc5 |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Furans |
| Description | 3-Furoic acid is an organic acid regularly occurring in urine of healthy individuals. (PMID 2338430). 3-Furoic acid is also a compound found in honey and honeydew samples (PMID 11403496), and is a structural analog of nicotinic acid (niacin, a vitamin of the B complex). (PMID 12563315) [HMDB] |
| Scaffold Graph Node Level | C1CCOC1 |
| Classyfire Subclass | Furoic acid and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 99.8 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | furan-3-carboxylic acid |
| Class | Furans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.0 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Furoic acid and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H4O3 |
| Scaffold Graph Node Bond Level | c1ccoc1 |
| Inchi Key | IHCCAYCGZOLTEU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | 3-Carboxyfuran, 3-Furancarboxylate, 3-Furancarboxylic acid, 3-Furanoate, 3-Furanoic acid, 3-Furoate, 3-Furoic acid, furan-3-carboxylic acid |
| Esol Class | Very soluble |
| Functional Groups | cC(=O)O, coc |
| Compound Name | 3-Furoic acid |
| Kingdom | Organic compounds |
| Exact Mass | 112.016 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 112.016 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 112.08 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7) |
| Smiles | C1=COC=C1C(=O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Furoic acids |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Batatas (Plant) Rel Props:Reference:ISBN:9788172361150 - 2. Outgoing r'ship
FOUND_INto/from Sigesbeckia Orientalis (Plant) Rel Props:Source_db:npass_chem_all