UCSF

ZINC14233334

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 5th, 2008 26 No

Popular Name: Cetalkonium chloride Cetalkonium chloride

Find On: PubMed — Wikipedia — Google

CAS Numbers: 122-18-9 , [122-18-9]

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) 5.46 19.46 -31.79 0 1 1 0 360.65 17 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 54 - 58 Acros Organics
Melting_Point 54-58? Alfa-Aesar
Melting_Point 54-58° Alfa-Aesar
Hazard C: Corrosive Acros Organics
Hazard C: Corrosive; N: Dangerous for the environment Acros Organics
H phrase H312: Harmful in contact with skin Acros Organics
H phrase H312: Harmful in contact with skin; H314: Causes severe skin burns and eye damage; H302: Harmful if swallowed; H400: Very toxic to aquatic life Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection; P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, Acros Organics
R phrase R21/22: Harmful in contact with skin and if swallowed. Acros Organics
R phrase R21/22: Harmful in contact with skin and if swallowed.; R34: Causes burns.; R50: Very toxic to aquatic organisms. Acros Organics
S phrase S36/37/39: Wear suitable protective clothing, gloves and eye/face protection. Acros Organics
S phrase S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.; S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible).; S61: Avoid release to the environment. Refer to special instru Acros Organics

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Rings

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