Ran, Y.; He, Y.; Yang, G.; Johnson, J. L. H.; Yalkowsky, S. H. Estimation of aqueous solubility of organic compounds by using the general solubility equation. Chemosphere 2002, 48, 487–509.
Compound
| ID: | 902 | |
|---|---|---|
| Name: | 1-Ethyltheobromine | |
| Description: | ||
| Labels: | ||
| CAS: | 39832-36-5 | |
| InChi Code: | InChI=1S/C9H12N4O2/c1-4-13-8(14)6-7(10-5-11(6)2)12(3)9(13)15/h5H,4H2,1-3H3 |
Properties
MlogP: Measured octanol/water partition coefficient as logP
| Value | Source or prediction |
|---|---|
| -0.15 |
experimental value |
logSobs: Aqueous solubility as logS [mol/L]
| Value | Source or prediction |
|---|---|
| -0.72 |
experimental value |
| -0.75 |
Eq.1: General solubility equation (Test set to verify GSE) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID40192897 | US EPA CompTox Dashboard |