Hayashi, M.; Nakamura, Y.; Higashi, K.; Kato, H.; Kishida, F.; Kaneko, H. A quantitative structure–activity relationship study of the skin irritation potential of phenols. Toxicol. In Vitro 1999, 13, 915–922.
Compound
| ID: | 20 | |
|---|---|---|
| Name: | Propylgallate | |
| Description: | ||
| Labels: | ||
| CAS: | 56274-95-4 | |
| InChi Code: | InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3 |
Properties
PIImol: Skin irritation potential (PII), molecular-based score
| Value | Source or prediction |
|---|---|
| 0 |
experimental value |
| 103.498 |
Eq.2: Phenols with negative LUMO energy (Training set) |