UCSF

ZINC00391982

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 24th, 2004 12 Yes

Popular Name: 1,2,4-Trimethoxybenzene 1,2,4-Trimethoxybenzene

Find On: PubMed — Wikipedia — Google

CAS Numbers: 135-77-3 , 621-23-8 , [135-77-3]

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) 1.64 2.98 -6.9 0 3 0 28 168.192 3 ↓

Vendor Notes

Note Type Comments Provided By
BP 247 TCI
Boiling_Point 247? Alfa-Aesar
Boiling_Point 247° Alfa-Aesar
Purity 95+% Matrix Scientific
Purity 98% Fluorochem
APPEARANCE clear light yellow to yellow-brown liquid Indofine
Warnings IRRITANT Matrix Scientific

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 5960 0.61 Binding ≤ 10μM
CAH12-9-E Carbonic Anhydrase XII (cluster #9 Of 9), Eukaryotic Eukaryotes 7800 0.60 Binding ≤ 10μM
CAH2-5-E Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic Eukaryotes 1430 0.68 Binding ≤ 10μM
CAH9-3-E Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic Eukaryotes 4060 0.63 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 5960 0.61 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 1430 0.68 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 4060 0.63 Binding ≤ 10μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 7800 0.60 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
Regulation of gene expression by Hypoxia-inducible Factor
Reversible hydration of carbon dioxide

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