UCSF

ZINC00161203

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 11 Yes

Popular Name: 4-Methoxybenzamide 4-Methoxybenzamide

Find On: PubMed — Wikipedia — Google

CAS Numbers: 3424-93-9 , [3424-93-9]

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) 0.81 0.58 -9.58 2 3 0 52 151.165 2 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 164 - 167 Acros Organics
M.P 164-167 °C Indofine
Melting_Point 164-167? Alfa-Aesar
Melting_Point 164-167° Alfa-Aesar
MP 166 TCI
BP [°C] 295 Acros Organics
Boiling_Point 295? Alfa-Aesar
Boiling_Point 295° Alfa-Aesar
Purity 95% Fluorochem
Purity 98% Fluorochem
H phrase H335: May cause respiratory irritation Acros Organics
H phrase H335: May cause respiratory irritation; H302: Harmful if swallowed; H315: Causes skin irritation; H319: Causes serious eye irritation; H332: Harmful if inhaled Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell; P304 + P340: IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing; P30 Acros Organics
R phrase R20/22: Harmful by inhalation and if swallowed. Acros Organics
R phrase R20/22: Harmful by inhalation and if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39: Wear suitable gloves and eye/face protection. Acros Organics
Hazard XN: Harmful Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH1-4-E Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic Eukaryotes 4340 0.68 Binding ≤ 10μM
CAH2-5-E Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic Eukaryotes 2180 0.72 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 4340 0.68 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 2180 0.72 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Erythrocytes take up carbon dioxide and release oxygen
Erythrocytes take up oxygen and release carbon dioxide
Reversible hydration of carbon dioxide

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