UCSF

ZINC00394919

Draw Identity 99% 90% 80% 70%

Substance Information

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

Popular Name: 1,4-Diethoxybenzene 1,4-Diethoxybenzene

Find On: PubMed — Wikipedia — Google

CAS Numbers: 122-95-2 , [122-95-2]

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) 2.80 1.25 -4.08 0 2 0 18 166.22 4 ↓

Vendor Notes

Note Type Comments Provided By
BP 112 / 6 TCI
Boiling_Point 245-248? Alfa-Aesar
Boiling_Point 245-248° Alfa-Aesar
Melting_Point 69-71? Alfa-Aesar
Melting_Point 69-71° Alfa-Aesar
MP 70 TCI
Purity 95% Fluorochem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NQO1-3-E Quinone Reductase 1) (cluster #3 Of 3), Eukaryotic Eukaryotes 3500 0.64 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NQO1_HUMAN P15559 Quinone Reductase 1), Human 3500 0.64 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Regulation of ornithine decarboxylase (ODC)

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

No pre-computed analogs available. Try a structural similarity search.