UCSF

ZINC00021789

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 13 No

Popular Name: Methyl gallate Methyl gallate

Find On: PubMed — Wikipedia — Google

CAS Numbers: 99-24-1 , [99-24-1]

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) 0.85 -1.93 -10.57 3 5 0 87 184.147 2 ↓
Hi High (pH 8-9.5) 0.85 -1.02 -42.64 2 5 -1 90 183.139 2 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 198-203? Alfa-Aesar
Melting_Point 198-203° Alfa-Aesar
Mp [°C] 199 - 203 Acros Organics
MP 200 TCI
Purity 97% APIChem
Purity 98% Fluorochem
H phrase H302: Harmful if swallowed Acros Organics
P phrase P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell Acros Organics
R phrase R22: Harmful if swallowed. Acros Organics
Hazard XN: Harmful Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z100766-1-O Radical Scavenging Activity (cluster #1 Of 2), Other Other 8400 0.55 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z100766 Z100766 Radical Scavenging Activity 7200 0.55 Functional ≤ 10μM

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

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