UCSF

ZINC00080334

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 12 No

Popular Name: 2-Chloroethyl phenyl sulfone 2-Chloroethyl phenyl sulfone

Find On: PubMed — Wikipedia — Google

CAS Number: 938-09-0

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) 1.41 3.55 -9.52 0 2 0 34 204.678 3 ↓

Vendor Notes

Note Type Comments Provided By
Boiling_Point 168-174?/7mm Alfa-Aesar
Boiling_Point 168-174°/7mm Alfa-Aesar
BP 174 / 7 TCI
MP 52 - 54 Enamine Building Blocks
Melting_Point 52-55? Alfa-Aesar
Melting_Point 52-55° Alfa-Aesar
MP 52...54 Enamine Building Blocks
MP 55 TCI
MP 55 - 57 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80064-4-O CCRF-CEM (T-cell Leukemia) (cluster #4 Of 9), Other Other 2250 0.66 Functional ≤ 10μM
Z80193-1-O L1210 (Lymphocytic Leukemia Cells) (cluster #1 Of 12), Other Other 2300 0.66 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80064 Z80064 CCRF-CEM (T-cell Leukemia) 2250 0.66 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 2300 0.66 Functional ≤ 10μM

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

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