UCSF

ZINC01675545

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 12 No

Popular Name: 2,2,2-TRIFLUOROACETOPHENONE 2,2,2-TRIFLUOROACETOPHENONE

Find On: PubMed — Wikipedia — Google

CAS Numbers: 434-45-7 , 652-22-2 , [434-45-7]

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) 2.39 5.31 -4.04 0 1 0 17 174.121 2 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 40 Acros Organics
Melting_Point 40? Alfa-Aesar
Melting_Point 40° Alfa-Aesar
BP [°C] 165 - 166 Acros Organics
Boiling_Point 165-166? Alfa-Aesar
Boiling_Point 165-166° Alfa-Aesar
BP 166 TCI
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 99% Matrix Scientific
Warnings Flammable/Lachrymator Matrix Scientific
Warnings Flammable/Refrigerate/Lachrymator Matrix Scientific
H phrase H319: Causes serious eye irritation Acros Organics
H phrase H319: Causes serious eye irritation; H315: Causes skin irritation; H335: May cause respiratory irritation; H226: Flammable liquid and vapor Acros Organics
Warnings LACHRYMATOR, FLAMMABLE Matrix Scientific
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 R10: Flammable. Acros Organics
R phrase R10: Flammable.; R36/37/38: Irritating to eyes, respiratory system and skin. 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.; 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)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST1-5-E Carboxylesterase (cluster #5 Of 7), Eukaryotic Eukaryotes 4 0.98 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EST1_HUMAN P23141 Acyl Coenzyme A:cholesterol Acyltransferase, Human 4 0.98 Binding ≤ 1μM
EST1_HUMAN P23141 Acyl Coenzyme A:cholesterol Acyltransferase, Human 4 0.98 Binding ≤ 10μM

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

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