Furfural Details
: IUPAC Name
furan-2-carbaldehyde
:Chemical Class
:CAS Registry Number
98-01-1
:Description
:Fragrance Type
almond
Physical and Chemical properties
| PUBCHEM ID | 7362 |
| Molecular Weight (mg/mol) | 96.0841 |
| Molecular Formula | C5H4O2 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| IUPAC Name | furan-2-carbaldehyde |
| Canonical SMILES | O=Cc1ccco1 |
| PUBCHEM IUPAC INCHIKEY | HYBBIBNJHNGZAN-UHFFFAOYSA-N |
| Solubility Level | 4 |
| Vapour Pressure | 0.065 |
Absorption and Metabolism information
| XLOGP3 AA | |
| CACTVS TPSA | 30.2 |
| BBB Level | 2 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 0 |
| AlogP98 | 0.984 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Single-Carcinogen |
| Mouse Male FDA | Single-Carcinogen |
| Rat Female FDA | Multi-Carcinogen |
| Rat Male FDA | Multi-Carcinogen |
| Ames Prediction | Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 0.809235 g/kg_body_weight |
| Ocular Irritancy | Moderate |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes | IGHE, CD207, DEFB4A, HPRT1, CD83, AHR, CLEC7A, TLR2, JUN, SLC25A17, CXCL8 |
Ecological Information
| Aerobic Biodegradability Prediction | Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | Mild |
| Environmental hazards | not classified |
Compound Biological Activity
| Serial No. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed Id |
|---|---|---|---|---|---|---|
| 1 | 98-01-1 | SULT1A1 | Homo sapiens | 5-hydroxymethylfurfural affects the activity of SULT1A1 protein | affects^activity | 22563731 |
| 2 | 98-01-1 | SULT1A1 | Homo sapiens | [SULT1A1 protein co-treated with SULT1A2 protein] results in increased susceptibility to 5-hydroxymethylfurfural | affects^cotreatment|increases^response to substance | 22006426 |
| 3 | 98-01-1 | SULT1A1 | Homo sapiens | SULT1A1 protein results in increased activity of 5-hydroxymethylfurfural | increases^activity | 22006426 |
| 4 | 98-01-1 | SULT1A2 | Homo sapiens | SULT1A2 protein results in increased activity of 5-hydroxymethylfurfural | increases^activity | 22006426 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 98-01-1 | Furfural |
Plant Variety and Essential oils
| Serial No. | Plant Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | Custard apple | Annona reticulata essential oil |
Compound Image
2D Structure
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