UCSF

ZINC01648278

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 8 Yes

Popular Name: 3-Fluorotoluene 3-Fluorotoluene

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CAS Number: 352-70-5

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) 2.53 5.22 -2.83 0 0 0 0 110.131 0 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 87? Alfa-Aesar
MP 87° Oakwood Chemical
Boiling_Point 114-116? Alfa-Aesar
Boiling_Point 114-116° Alfa-Aesar
BP 115 TCI
BP 115° Oakwood Chemical
Purity 99% Fluorochem
Notes Intermediate for the production of Ciprofloxacin. Apollo 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 0.93 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_HUMAN P22303 Acetylcholinesterase, Human 1 1.58 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 1 1.58 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% )