UCSF

ZINC02559803

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 27th, 2004 15 No

Popular Name: 3-(4-Bromo-phenyl)-3-oxo-propionic acid ethyl ester 3-(4-Bromo-phenyl)-3-oxo-propion…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 26510-95-2 , 33167-26-9 , [26510-95-2]

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) 2.47 2.22 -12.49 0 3 0 43 271.11 5 ↓

Vendor Notes

Note Type Comments Provided By
BP [°C] 268 - 269 Acros Organics
BP 268-269° Oakwood Chemical
Purity 95% Fluorochem
H phrase H335: May cause respiratory irritation Acros Organics
H phrase H335: May cause respiratory irritation; H319: Causes serious eye irritation; H315: Causes skin 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 protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water Acros Organics
R phrase R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39: Wear suitable gloves and eye/face protection. 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.