UCSF

ZINC19230132

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 28th, 2008 12 No

Popular Name: DEHYDROACETIC ACID DEHYDROACETIC ACID

Find On: PubMed — Wikipedia — Google

CAS Number: 520-45-6

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

Vendor Notes

Note Type Comments Provided By
Mp [°C] 109 - 112 Acros Organics
Melting_Point 109-113? Alfa-Aesar
Melting_Point 109-113° Alfa-Aesar
MP 111 TCI
MP 112 - 114 Enamine Building Blocks
MP 112...114 Enamine Building Blocks
Boiling_Point 269-270? Alfa-Aesar
Boiling_Point 269-270° Alfa-Aesar
BP [°C] 270 Acros Organics
M.P 44°C Indofine
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Purity 95+% Matrix Scientific
Purity 97% APIChem
Therapy antifungal, antibacterial SMDC Pharmakon
H phrase H302: Harmful if swallowed Acros Organics
Warnings IRRITANT Matrix Scientific
P phrase P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell Acros Organics
P phrase P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell; P280: Wear protective gloves/protective clothing/eye protection/face protection Acros Organics
R phrase R22: Harmful if swallowed. Acros Organics
Hazard XN: Harmful Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80156-5-O HL-60 (Promyeloblast Leukemia Cells) (cluster #5 Of 12), Other Other 1210 0.69 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 1210 0.69 Functional ≤ 10μM

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

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