UCSF

ZINC00136138

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 17 Yes

Popular Name: Oxybenzone Oxybenzone

Find On: PubMed — Wikipedia — Google

CAS Numbers: 131-57-7 , [131-57-7]

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) 3.37 4.46 -8.1 1 3 0 47 228.247 3 ↓
Hi High (pH 8-9.5) 3.37 5.24 -49.88 0 3 -1 49 227.239 3 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.28e-01 g/l DrugBank-approved
BP [°C] 150 - 160 (p=5 torr) Acros Organics
Melting_Point 62-65? Alfa-Aesar
Melting_Point 62-65° Alfa-Aesar
MP 63 TCI
MP 63 - 65 Enamine Building Blocks
MP 63...65 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Purity 99% APIChem
Mp [°C] >62.5 Acros Organics
Boiling_Point ca 150?/5mm Alfa-Aesar
Boiling_Point ca 150°/5mm Alfa-Aesar
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics
Therapy ultraviolet screen SMDC Iconix

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LIPS-2-E Hormone Sensitive Lipase (cluster #2 Of 3), Eukaryotic Eukaryotes 3250 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LIPS_RAT P15304 Hormone-sensitive Lipase, Rat 3250 0.45 Binding ≤ 10μM

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