UCSF

ZINC01673519

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 10 No

Popular Name: Phenacyl chloride Phenacyl chloride

Find On: PubMed — Wikipedia — Google

CAS Numbers: 108321-66-0 , 2142-68-9 , 4638-79-3 , 532-27-4 , 80228-18-8 , [532-27-4]

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 5.62 -8.14 0 1 0 17 154.596 2 ↓

Vendor Notes

Note Type Comments Provided By
Boiling_Point 243-244? Alfa-Aesar
Boiling_Point 243-244° Alfa-Aesar
Melting_Point 52-56? Alfa-Aesar
Melting_Point 52-56° Alfa-Aesar
MP 54 - 56 Enamine Building Blocks
MP 54...56 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
PUBCHEM_PATENT_ID WO2000020465A1 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPA1-1-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #1 Of 6), Eukaryotic Eukaryotes 30 1.05 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPA1_HUMAN O75762 Transient Receptor Potential Cation Channel Subfamily A Member 1, Human 30 1.05 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
TRP channels

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

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