UCSF

ZINC03896104

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 15th, 2005 26 No

Popular Name: Dicyclohexano-18-crown-6 Dicyclohexano-18-crown-6

Find On: PubMed — Wikipedia — Google

CAS Numbers: 16069-36-6 , [16069-36-6]

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) 2.10 6.86 -9.54 0 6 0 55 372.502 0 ↓

Vendor Notes

Note Type Comments Provided By
BP [°C] 181 - 183 Acros Organics
BP 344 TCI
Melting_Point 46-53? Alfa-Aesar
Melting_Point 46-53° Alfa-Aesar
Mp [°C] 47 - 53 Acros Organics
MP 50-60° Fluorochem
Purity 97% Fluorochem
H phrase H331: Toxic if inhaled Acros Organics
H phrase H331: Toxic if inhaled; H301: Toxic if swallowed; H315: Causes skin irritation; H335: May cause respiratory irritation; H311: Toxic in contact with skin; H319: Causes serious eye irritation Acros Organics
Warnings IRRITANT Matrix Scientific
P phrase P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician Acros Organics
P phrase P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician; P280: Wear protective gloves/protective clothing/eye protection/face protection; P312: Call a POISON CENTER or doctor/physician if you feel unwell; P302 + P350: IF ON SKIN: G Acros Organics
R phrase R23/24/25: Toxic by inhalation, in contact with skin and if swallowed. Acros Organics
R phrase R23/24/25: Toxic by inhalation, in contact with skin and if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin. 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.; S28A: After contact with skin, wash immediately with plenty of water.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.; S38: Acros Organics
Hazard T: Toxic Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81331-2-O SW-620 (Colon Adenocarcinoma Cells) (cluster #2 Of 6), Other Other 7000 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81331 Z81331 SW-620 (Colon Adenocarcinoma Cells) 7000 0.28 Functional ≤ 10μM

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