UCSF

ZINC00157080

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 8 No

Download: MOL2 SDF SMILES Flexibase

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) -1.11 2.09 -14.75 0 3 0 26 117.148 0

Vendor Notes

Note Type Comments Provided By
Mp [°C] 20 Acros Organics
Melting_Point 20? Alfa-Aesar
Melting_Point 20° Alfa-Aesar
BP [°C] 118 - 119 Acros Organics
Boiling_Point 118-119? Alfa-Aesar
Boiling_Point 118-119° Alfa-Aesar
MP 180-184° Oakwood Chemical
Mp [°C] 73 - 75 Acros Organics
Melting_Point 73-76? Alfa-Aesar
Melting_Point 73-76° Alfa-Aesar
Purity 95% Fluorochem
Purity 96% Fluorochem
H phrase H315: Causes skin irritation; H319: Causes serious eye irritation; H335: May cause respiratory irritation Acros Organics
H phrase H335: May cause respiratory irritation Acros Organics
H phrase H335: May cause respiratory irritation; H315: Causes skin irritation; H319: Causes serious eye irritation Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact l Acros Organics
P phrase P302 + P352: IF ON SKIN: Wash with plenty of soap and water; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing; P304 + P340: IF INHALED: Remove to fresh air Acros Organics
R phrase R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
S phrase S24/25: Avoid contact with skin and eyes. 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

Activity (Go SEA)

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

No pre-computed analogs available. Try a structural similarity search.