UCSF

ZINC00087933

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 12 Yes

Popular Name: Methyl 4-methoxybenzoate Methyl 4-methoxybenzoate

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CAS Numbers: , 121-98-2 , [121-98-2]

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) 2.17 2.37 -6.44 0 3 0 36 166.176 3 ↓

Vendor Notes

Note Type Comments Provided By
Boiling_Point 244-245? Alfa-Aesar
Boiling_Point 244-245° Alfa-Aesar
BP 255 TCI
MP 47-51° Oakwood Chemical
Melting_Point 48-51? Alfa-Aesar
Melting_Point 48-51° Alfa-Aesar
MP 48-52 °C(lit.) Indofine
MP 48-52° Oakwood Chemical
MP 49 TCI
MP 49-51o C Indofine
Purity 95+% Matrix Scientific
Purity 98% Fluorochem
Warnings IRRITANT Matrix Scientific
SOLUBILITY Soluble in Chloroform Indofine

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 3840 0.63 Binding ≤ 10μM
CAH2-13-E Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic Eukaryotes 3530 0.64 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 3840 0.63 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 3530 0.64 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% )