UCSF

ZINC06845963

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
April 27th, 2006 22 No

Popular Name: cetylpyridinium chloride cetylpyridinium chloride

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CAS Numbers: 123-03-5 , 140-72-7 , 6004-24-6 , 6004-24-6, 123-03-5 [anhy , 6004-24-6, 123-03-5 [anhydrous] , 7773-52-6 , [123-03-5] , [140-72-7]

Other Names:

(1-Hexadecyl)pyridinium bromide monohydrate

(1-Hexadecyl)pyridinium bromide monohydrate, 98%

(1-Hexadecyl)pyridinium chloride monohydrate

(1-Hexadecyl)pyridinium chloride monohydrate, 98%

ium

1-Cetylpyridinium bromide; 1-Hexadecylpyridinium bromide; Acetoquat CPB; Bromocet; Caswell No. 166; Cetapharm; Cetasol; Cetazol; Cetazolin; Cetyl pyridinium bromide; Cetylpyridine bromide; Cetylpyridinium bromide; EINECS 205-428-3; EPA Pesticide Chemical

1-cetylpyridinium bromide; N-cetylpyridinium bromide; N-hexadecylpyridinium bromide; hexadecylpyridinium bromide

1-Cetylpyridinium chloride 1-hydrate

1-Cetylpyridinium chloride; 1-Hexadecylpyridinium chloride; 1-Palmitylpyridinium chloride; AI3-15070; Acetoquat CPC; Aktivex; Ammonyx CPC; Biosept; C21H38N; Caswell No. 166A; Ceeprin chloride; Ceepryn chloride; Cepacol; Cepacol chloride; Ceprim; Cetamium

1-cetylpyridinium chloride; 1-palmitylpyridinium chloride; N-cetylpyridinium chloride; N-hexadecylpyridinium chloride; cetylpyridinium chloride anhydrous; hexadecylpyridinium chloride

1-Hexadecylpyridinium bromide

1-Hexadecylpyridinium chloride monohydrate, 96.0-101.0%

1-Hexadecylpyridinium chloride monohydrate; Cepacol; Cetylpyridinium chloride [INN:BAN:JAN]; Cetylpyridinium chloride monohydrate; LS-132593; Pyridinium, 1-hexadecyl-, chloride, monohydrate

1-hexadecylpyridinium chloride monohydrate; cetylpyridinium chloride monohydrate

6004-24-6; C11307; Cetylpyridinium chloride

6004-24-6; Cetylpyridinium chloride (USP); Cetylpyridinium chloride hydrate (JAN); D01062; Sprol (TN)

7773-52-6; Cetylpyridinium (DCF); D07666

BRN 1431415; Biosept; C21H38N; Catamium; Ceepryn; Ceepryn Chloride; Cepacol; Cetamium; Cetylpyridinium; Cetylpyridinium Chloride; Cetylpyridinum; Cetylpyridium; Dobendan; Hexadecylpyridinium; LS-132588; N-Hexadecylpyridinium; Pristacin; Pyridinium, 1-hexa

cetylpyridinii chloridum; cetylpyridinium chloride; chlorure de cetylpyridinium; cloruro de cetilpiridinio

cetylpyridinium

Cetylpyridinium (chloride monohydrate)

Cetylpyridinium bromide

Cetylpyridinium bromide mixture with Hydroxyethylmercuric chloride; Diocid; Diocide; LS-132590; Pyridinium, 1-hexadecyl-, bromide, mixture with chloro(2-hydroxyethyl)mercury

Cetylpyridinium bromide monohydrate

Cetylpyridinium Chloride (BAN

Cetylpyridinium chloride monohydrate

Cetylpyridinum chloride

INN

JAN

MFCD00011731

MFCD00149977

MFCD00150003

N-hexadecylpyridinium

USP)

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) 3.03 16.54 -27.61 0 1 1 4 304.542 15 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 67-69? Alfa-Aesar
Melting_Point 67-69° Alfa-Aesar
Mp [°C] 80 - 83 Acros Organics
Melting_Point 83-86? Alfa-Aesar
Melting_Point 83-86° Alfa-Aesar
Therapy antiinfective (topical) SMDC Iconix
Indications antiseptic KeyOrganics Bioactives
Patent Database Links EP1172142; EP1604976; EP1787627; US2006142353 ChEBI
Patent Database Links EP1527782; EP1532971; EP1561454; EP1574210; EP1614430; EP1655021; EP1661556; EP1666019; EP1666097; EP1669056; EP1683516; EP1736147; EP1790687; EP1797860; EP1797866; EP1927344; EP1935407; EP1967234; EP1982712; EP1992645; US2004162256; US2005042176; US20071 ChEBI
H phrase H301: Toxic if swallowed Acros Organics
H phrase H301: Toxic if swallowed; H315: Causes skin irritation; H330: Fatal if inhaled; H335: May cause respiratory irritation; H319: Causes serious eye irritation; H410: Very toxic to aquatic life with long lasting effects Acros Organics
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; P310: Immediately call a POISON CENTER or doctor/physician; P304 + P340: IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing; P261 Acros Organics
R phrase R25: Toxic if swallowed. Acros Organics
R phrase R25: Toxic if swallowed.; R26: Very toxic by inhalation.; R36/37/38: Irritating to eyes, respiratory system and skin.; R50/53: Very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. Acros Organics
S phrase S22: Do not breathe dust. Acros Organics
S phrase S22: Do not breathe dust.; S28A: After contact with skin, wash immediately with plenty of water.; S29: Do not empty into drains.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.; S45: In case of accident or if you feel unwell Acros Organics
UniProt Database Links SUGE2_ECOLX; SUGE2_SALTM; SUGE_CITFR; SUGE_ECO57; SUGE_ECOL6; SUGE_ECOLI; SUGE_KLEOX; SUGE_PHOLL; SUGE_PROVU; SUGE_SALCH; SUGE_SALTH; SUGE_SALTI; SUGE_SALTY; SUGE_SHIFL; SUGE_YERPE; SUGE_YERPS ChEBI
Hazard T+: Very toxic Acros Organics
Hazard T+: Very toxic; N: Dangerous for the environment Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-6-O Plasmodium Falciparum (cluster #6 Of 22), Other Other 700 0.39 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 1000 0.38 Functional ≤ 10μM

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