UCSF

ZINC01693359

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 9 Yes

Popular Name: 4-Methylanisole 4-Methylanisole

Find On: PubMed — Wikipedia — Google

CAS Numbers: 104-93-8 , 402-52-8 , [104-93-8]

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) 2.44 1.54 -3.47 0 1 0 9 122.167 1 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 50? Alfa-Aesar
Melting_Point 50° Alfa-Aesar
Melting_Point 9? Alfa-Aesar
Boiling_Point 169?/754mm Alfa-Aesar
BP [°C] 174 Acros Organics
Boiling_Point 174-175? Alfa-Aesar
Boiling_Point 174-175° Alfa-Aesar
BP 174° Oakwood Chemical
BP 175 TCI
Purity 95% Fluorochem
H phrase H302: Harmful if swallowed; H226: Flammable liquid and vapor; H315: Causes skin irritation; H361d: Suspected of damaging the unborn child; H412: Harmful to aquatic life with long lasting effects Acros Organics
H phrase H331: Toxic if inhaled Acros Organics
P phrase P304 + P340: IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing Acros Organics
P phrase P304 + P340: IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell; P280: Wear protective gloves/protective clothing; P302 + P Acros Organics
R phrase R10: Flammable. Acros Organics
R phrase R10: Flammable.; R22: Harmful if swallowed.; R38: Irritating to skin.; R52/53: Harmful to aquatic organisms, may cause long-term adverse effects in the aquatic environment.; R63: Possible risk of harm to the unborn child. Acros Organics
S phrase S16: Keep away from sources of ignition - No smoking. Acros Organics
Hazard XN: Harmful Acros Organics

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 0.83 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_HUMAN P22303 Acetylcholinesterase, Human 3630.78055 0.85 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% )