Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.16 -0.35 -2.25 1 1 0 20 186.339 10

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 2.60e-03 g/l DrugBank-experimental
Mp [°C] 22 - 27 Acros Organics
Melting_Point 24-27? Alfa-Aesar
Melting_Point 24-27° Alfa-Aesar
BP [°C] 258 - 265 Acros Organics
Boiling_Point 258-260? Alfa-Aesar
Boiling_Point 258-260° Alfa-Aesar
Patent Database Links EP0962459; EP1057822; EP1647268; EP1790335; EP1867323; GB2216124; US2002037563; US2002128521; US2003022936; US2004082042; US2004242594; US2006084154; WO2005061515; WO2005070931; WO2006050002 ChEBI
UniProt Database Links FAO1_LOTJA; FAO3_ARATH ChEBI
H phrase H319: Causes serious eye irritation Acros Organics
H phrase H319: Causes serious eye irritation; H400: Very toxic to aquatic life; H411: Toxic to aquatic life with long lasting effects Acros Organics
P phrase P273: Avoid release to the environment Acros Organics
P phrase P273: Avoid release to the environment; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing; P280: Wear protective gloves/protective clothing/eye protection/fa Acros Organics
R phrase R36/38: Irritating to eyes and skin. Acros Organics
R phrase R36: Irritating to eyes.; R50: Very toxic to aquatic organisms. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Acros Organics
Hazard XI: Irritant Acros Organics
Hazard XI: Irritant; N: Dangerous for the environment Acros Organics

Activity (Go SEA)

Analogs ( Draw Identity 99% 90% 80% 70% )