The store will not work correctly when cookies are disabled.
BUTANAL
ID: ALA1478334
Max Phase: Preclinical
Molecular Formula: C4H8O
Molecular Weight: 72.11
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC=O
Standard InChI: InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3
Standard InChI Key: ZTQSAGDEMFDKMZ-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 72.11 | Molecular Weight (Monoisotopic): 72.0575 | AlogP: 0.99 | #Rotatable Bonds: 2 |
| Polar Surface Area: 17.07 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.76 | CX LogD: 0.76 |
| Aromatic Rings: 0 | Heavy Atoms: 5 | QED Weighted: 0.44 | Np Likeness Score: 1.65 |
References
| 1. PubChem BioAssay data set, |
| 2. Hammond DG, Rangel S, Kubo I.. (2000) Volatile aldehydes are promising broad-spectrum postharvest insecticides., 48 (9): [PMID:10995371] [10.1021/jf000233+] |
| 3. PubChem BioAssay data set, |
