UCSF

ZINC01577120

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 13 Yes

Popular Name: Undecylenic acid Undecylenic acid

Find On: PubMed — Wikipedia — Google

CAS Numbers: 112-38-9 , 1322-14-1 , 35322-29-3 , 557-08-4 , [112-38-9]

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) 4.01 8.86 -43.44 0 2 -1 40 183.271 9 ↓
Lo Low (pH 4.5-6) 4.01 6.88 -5.3 1 2 0 37 184.279 9 ↓

Vendor Notes

Note Type Comments Provided By
Boiling_Point 126-128?/1mm Alfa-Aesar
Boiling_Point 126-128°/1mm Alfa-Aesar
Melting_Point 22-25? Alfa-Aesar
Melting_Point 22-25° Alfa-Aesar
MP 23 - 25 Enamine Building Blocks
M.P 23-25o C Indofine
MP 23...25 Enamine Building Blocks
Mp [°C] 24.5 Acros Organics
BP [°C] 275 Acros Organics
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Therapy antifungal SMDC Pharmakon
Patent Database Links EP1745791; EP1964543; GB2140688; US2003195367; US2006039962; US2006182696; US2007190179; US2008242721; US2008287437; WO2006123113 ChEBI
H phrase H412: Harmful to aquatic life with long lasting effects Acros Organics
H phrase H412: Harmful to aquatic life with long lasting effects; H315: Causes skin irritation; H319: Causes serious eye irritation Acros Organics
P phrase P273: Avoid release to the environment Acros Organics
P phrase P273: Avoid release to the environment; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several mi Acros Organics
R phrase R36/38: Irritating to eyes and skin. Acros Organics
R phrase R36/38: Irritating to eyes and skin.; R52/53: Harmful to aquatic organisms, may cause long-term adverse effects in the aquatic environment. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39: Wear suitable gloves and eye/face protection.; S61: Avoid release to the environment. Refer to special instructions / safety data sheets. Acros Organics
Hazard XI: Irritant Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50436-2-O Filobasidiella Neoformans (cluster #2 Of 3), Other Other 2700 0.60 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50436 Z50436 Filobasidiella Neoformans 2700 0.60 Functional ≤ 10μM

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