2,5-Dimethylfuran
PubChem CID: 12266
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| Compound Synonyms | 2,5-DIMETHYLFURAN, 625-86-5, Furan, 2,5-dimethyl-, 2,5-Dimethylfurane, 2,5-dimethyl-furan, 2,5-Dimethyl furan, NSC 6220, CCRIS 3158, DR5HL9OJ7Y, EINECS 210-914-3, MFCD00003250, DTXSID7022093, CHEBI:89052, AI3-21212, NSC-6220, 2,5-Dimethylfuran-d6, DIMETHYLFURAN, 2,5-, DTXCID102093, FEMA NO. 4106, 2,5-DIMETHYLFURAN [MI], 2,5-DIMETHYLFURAN [FHFI], 121571-93-5, UNII-DR5HL9OJ7Y, 2,5-Dimethylfuran, 2-Methyl-5-methylfuran, NSC 6220, NSC6220, Furan, 2,5dimethyl, 2,5-DIMETYLFURAN, 2,5-Dimethylfuran, 99%, WLN: T5OJ B1 E1, 2,5-Dimethylfuran, >=99%, CHEMBL1416448, STR09233, Tox21_202472, AKOS000120051, FD22378, PS-9347, NCGC00091694-01, NCGC00260021-01, CAS-625-86-5, DB-015920, DB-302475, D0725, NS00022555, EN300-19818, F16580, 2,5-Dimethylfuran 100 microg/mL in Acetonitrile, Q209267, 2,5-Dimethylfuran 1000 microg/mL in Acetonitrile, F0001-1679, InChI=1/C6H8O/c1-5-3-4-6(2)7-5/h3-4H,1-2H, 210-914-3 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 13.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Np Classifier Class | Furans |
| Deep Smiles | Ccccco5)C |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Heteroaromatic compounds |
| Description | Maillard product 2,5-Dimethylfuran has been identified as one of the components of cigar smoke with low cilatoxicity (ability to adversely affect the cilia in the respiratory tract that are responsible for removing foreign particles). Its blood concentration can be used as a biomarker for smoking., 2,5-Dimethylfuran, together with 2,5-hexanedione and 4,5-dihydroxy-2-hexanone, is one of the main metabolites of hexane in humans, which play a role in the mechanism for the neurotoxicity of hexane., A derivative of furan, 2,5-dimethylfuran is a heterocyclic compound of the formula C6H8O. While it may be abbreviated DMF, it should not be confused with dimethylformamide. Recent advances have increased its attractiveness as a biofuel. |
| Scaffold Graph Node Level | C1CCOC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 53.2 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q9NUW8, P15917, P10145, Q03181 |
| Iupac Name | 2,5-dimethylfuran |
| Prediction Hob | 1.0 |
| Class | Heteroaromatic compounds |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT50 |
| Xlogp | 2.2 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H8O |
| Scaffold Graph Node Bond Level | c1ccoc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GSNUFIFRDBKVIE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -1.72 |
| Rotatable Bond Count | 0.0 |
| State | Liquid |
| Logd | 1.918 |
| Synonyms | 2,5-Dimethyl-furan, 2,5-Dimethylfurane, Furan, 2,5-dimethyl-, 2,5-dimethylfuran |
| Substituent Name | Heteroaromatic compound, Furan, Oxacycle, Hydrocarbon derivative, Organooxygen compound, Aromatic heteromonocyclic compound |
| Esol Class | Soluble |
| Functional Groups | coc |
| Compound Name | 2,5-Dimethylfuran |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 96.0575 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 96.0575 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 96.13 |
| 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 |
| Esol | -2.3757712285714288 |
| Inchi | InChI=1S/C6H8O/c1-5-3-4-6(2)7-5/h3-4H,1-2H3 |
| Smiles | CC1=CC=C(O1)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Heteroaromatic compounds |
| Np Classifier Superclass | Cyclic polyketides |
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