UCSF

ZINC04976105

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 13th, 2006 12 No

Popular Name: 4-(chloromethyl)phenyl acetate 4-(chloromethyl)phenyl acetate

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CAS Numbers: 39720-27-9 , [39720-27-9]

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) 2.07 2.8 -7.56 0 2 0 26 184.622 3 ↓

Vendor Notes

Note Type Comments Provided By
MP 29 - 31 Enamine Building Blocks
MP 29...31 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
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 8700 0.59 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 8700 0.59 Functional ≤ 10μM

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