UCSF

ZINC01648257

Draw Identity 99% 90% 80% 70%

Substance Information

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

Popular Name: Ethyl bromoacetate Ethyl bromoacetate

Find On: PubMed — Wikipedia — Google

CAS Number: 105-36-2

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) 1.29 3.79 -5.34 0 2 0 26 167.002 3 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 38 Acros Organics
Melting_Point 38? Alfa-Aesar
Melting_Point 38° Alfa-Aesar
BP [°C] 159 Acros Organics
Boiling_Point 159? Alfa-Aesar
Boiling_Point 159° Alfa-Aesar
Purity 95% Fluorochem
H phrase H330: Fatal if inhaled Acros Organics
H phrase H330: Fatal if inhaled; H300: Fatal if swallowed; H310: Fatal in contact with skin Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection; P361: Remove/Take off immediately all contaminated clothing; P302 + P350: IF ON SKIN: Gently wash with plenty of soap and water; P304 + P340: IF INHALED: Remove victim to fre Acros Organics
R phrase R26/27/28: Very toxic by inhalation, in contact with skin and if swallowed. Acros Organics
S phrase S7/9: Keep container tightly closed and in a well-ventilated place. Acros Organics
S phrase S7/9: Keep container tightly closed and in a well-ventilated place.; S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S45: In case of accident or if you feel unwell, seek medical advice immediately (show Acros Organics
Hazard T+: Very toxic Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPA1-3-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #3 Of 5), Eukaryotic Eukaryotes 39 1.48 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPA1_HUMAN O75762 Transient Receptor Potential Cation Channel Subfamily A Member 1, Human 39 1.48 Binding ≤ 1μM
TRPA1_HUMAN O75762 Transient Receptor Potential Cation Channel Subfamily A Member 1, Human 39 1.48 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
TRP channels

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

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