UCSF

ZINC12358773

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 9th, 2008 11 Yes

Popular Name: 3,4-Dimethoxytoluene 3,4-Dimethoxytoluene

Find On: PubMed — Wikipedia — Google

CAS Numbers: 494-99-5 , N/A , [494-99-5] , [705254-33-7]

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) 2.03 1.87 -6.18 0 2 0 18 152.193 2 ↓

Vendor Notes

Note Type Comments Provided By
BP 122°/27mm Matrix Scientific
Boiling_Point 220? Alfa-Aesar
Boiling_Point 220° Alfa-Aesar
MP 24° Matrix Scientific
Melting_Point 25-28? Alfa-Aesar
Melting_Point 25-28° Alfa-Aesar
Purity 99% Fluorochem
Warnings IRRITANT Matrix Scientific
PUBCHEM_PATENT_ID US4522946 IBM Patent Data

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 0.68 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_HUMAN P22303 Acetylcholinesterase, Human 3981.07171 0.69 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% )