UCSF

ZINC00391984

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 24th, 2004 13 Yes

Popular Name: 3,4,5-Trimethoxytoluene 3,4,5-Trimethoxytoluene

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CAS Numbers: 6443-69-2 , [6443-69-2]

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) 2.02 2.3 -7.92 0 3 0 28 182.219 3 ↓

Vendor Notes

Note Type Comments Provided By
Boiling_Point 115-116?/4mm Alfa-Aesar
Boiling_Point 115-116°/4mm Alfa-Aesar
M.P 24-26 °C Indofine
Melting_Point 34-38? Alfa-Aesar
Melting_Point 34-38° Alfa-Aesar
Purity 95% Fluorochem
Purity 95+% Matrix Scientific
Purity 97% APIChem
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-10-E Acetylcholinesterase (cluster #10 Of 12), Eukaryotic Eukaryotes 4900 0.57 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_HUMAN P22303 Acetylcholinesterase, Human 4897.78819 0.57 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Neurotransmitter Clearance In The Synaptic Cleft
Synthesis of PC
Synthesis, secretion, and deacylation of Ghrelin

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