UCSF

ZINC01648227

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Vendors

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) 5.68 8.37 0.07 0 0 0 0 142.286 7

Vendor Notes

Note Type Comments Provided By
Mp [°C] 30 Acros Organics
Melting_Point 30? Alfa-Aesar
Melting_Point 30° Alfa-Aesar
Boiling_Point 172-174? Alfa-Aesar
Boiling_Point 172-174° Alfa-Aesar
BP [°C] 174 Acros Organics
ALOGPS_SOLUBILITY 7.10e-04 g/l DrugBank-experimental
Patent Database Links EP0926136; EP1180516; EP1229012; EP1283204; EP1422213; EP1520579; EP1666476; EP1674468; EP1707178; GB2107584; US2002019521; US2003029712; US2003153031; US2005085555; US2005154057; US2006286061; US2007189998; US2007189999; US2007219141; US2007243132; WO200 ChEBI
H phrase H304: May be fatal if swallowed and enters airways Acros Organics
H phrase H304: May be fatal if swallowed and enters airways; H226: Flammable liquid and vapor; EUH066: Repeated exposure may cause skin dryness or cracking Acros Organics
P phrase P301+ P310: IF SWALLOWED: Immediately call a POISON CENTRE or doctor/physician Acros Organics
P phrase P301+ P310: IF SWALLOWED: Immediately call a POISON CENTRE or doctor/physician; P331: Do NOT induce vomiting; P210: Keep away from heat/sparks/open flames/hot surfaces. - No smoking Acros Organics
R phrase R10: Flammable. Acros Organics
R phrase R10: Flammable.; R65: Harmful: may cause lung damage if swallowed.; R66: Repeated exposure may cause skin dryness or cracking. Acros Organics
S phrase S16: Keep away from sources of ignition - No smoking. Acros Organics
S phrase S16: Keep away from sources of ignition - No smoking.; S23: Do not breathe gas/fumes/vapour/spray.; S62: If swallowed, do not induce vomiting: seek medical advice immediately and show this container or label. Acros Organics
UniProt Database Links THIL_YARLI ChEBI
Hazard XN: Harmful Acros Organics

Activity (Go SEA)

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