| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| April 27th, 2006 | 20 | No |
Popular Name: cetrimonium bromide cetrimonium bromide
Find On: PubMed — Wikipedia — Google
CAS Numbers: 112-02-7 , 138-32-9 , 505-86-2 , 57-09-0 , 57-09-0, 6899-10-1 [cetri , 57-09-0, 6899-10-1 [cetrimonium] , 6899-10-1 , 8044-71-1 , 87-76-3 , [112-02-7] , [57-09-0]
(1-Hexadecyl)trimethylammonium bromide
(1-Hexadecyl)trimethylammonium bromide, 98%
(1-Hexadecyl)trimethylammonium chloride
(1-Hexadecyl)trimethylammonium chloride, 96%
1-Hexadecanaminium, N,N,N-trimethyl-, ethyl sulfate; LS-74825; Quarton 16 ES
112-02-7; Cetrimonium chloride (BAN); D07672; Surfaktivo (TN)
138-32-9; Cetrimonium tosilate; D07673; Sterilene (TN)
57-09-0; Cetrimonium bromide (NF/INN); D03454
57-09-0; CTAB; Cetrimonium bromide; cetyltrimethylammoniumbromide
6899-10-1; Cetrimonium (DCF); D07664
87-76-3; D01556; Trimethylcetylammonium pentachlorophenate (JAN)
Cetab; Cetavlex; Cetavlon; Cetrimida; Cetrimide; Cetrimidum; Cradocap; LS-52812; Zetrimid
cetyltrimethylammonium bromide
cetyltrimethylammonium chloride
Hexadecyltrimethylammonium bromide, 99+%
Hexadecyltrimethylammonium chloride
Hexadecyltrimethylammonium chloride, 99%
Hexadecyltrimethylammonium hydroxide, 25% in methanol
| 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) | 3.87 | 5.4 | -28.88 | 0 | 1 | 1 | 0 | 284.552 | 15 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Mp [°C] | 230 | Acros Organics |
| Mp [°C] | 234 | Acros Organics |
| Melting_Point | 234? | Alfa-Aesar |
| Melting_Point | 234° | Alfa-Aesar |
| ALOGPS_SOLUBILITY | 5.24e-06 g/l | DrugBank-experimental |
| therap | antiinfectant | MicroSource World Drugs |
| Therapy | antiseptic | SMDC MicroSource |
| Melting_Point | ca 245? dec. | Alfa-Aesar |
| Melting_Point | ca 245° dec. | Alfa-Aesar |
| UniProt Database Links | CTAA1_ACICJ; CTAA2_ACICJ; CTAA_AGRRK; CTAA_AGRT5; CTAA_AGRVS; CTAA_ANAMF; CTAA_ANAMM; CTAA_ANAPZ; CTAA_AZOC5; CTAA_BACA2; CTAA_BACAA; CTAA_BACAC; CTAA_BACAH; CTAA_BACAN; CTAA_BACC0; CTAA_BACC1; CTAA_BACC2; CTAA_BACC3; CTAA_BACC4; CTAA_BACC7; CTAA_BACCN; C | ChEBI |
| Patent Database Links | EP0775703; EP0785189; EP1081144; EP1081146; EP1314475; EP1655021; EP1741442; EP1880709; EP1935407; EP1982727; US2005101631; WO2005061515; WO2008107799 | ChEBI |
| Hazard | F: Highly flammable | Acros Organics |
| Hazard | F: Highly flammable; T: Toxic | Acros Organics |
| H phrase | H319: Causes serious eye irritation | Acros Organics |
| H phrase | H319: Causes serious eye irritation; H302: Harmful if swallowed; H410: Very toxic to aquatic life with long lasting effects; H315: Causes skin irritation; H335: May cause respiratory irritation | Acros Organics |
| H phrase | H370: Causes damage to organs | Acros Organics |
| H phrase | H370: Causes damage to organs; H314: Causes severe skin burns and eye damage; H301: Toxic if swallowed; H311: Toxic in contact with skin; H331: Toxic if inhaled; H225: Highly flammable liquid and vapor | Acros Organics |
| H phrase | H410: Very toxic to aquatic life with long lasting effects | Acros Organics |
| H phrase | H410: Very toxic to aquatic life with long lasting effects; H302: Harmful if swallowed; H335: May cause respiratory irritation; H315: Causes skin irritation; H318: Causes serious eye damage | Acros Organics |
| P phrase | P261: Avoid breathing dust/fume/gas/mist/vapors/spray | Acros Organics |
| P phrase | P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P273: Avoid release to the environment; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear pr | Acros Organics |
| P phrase | P280: Wear eye protection/face protection | Acros Organics |
| P phrase | P280: Wear eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing; P308 + P313: IF exposed or concerned: Get medical advice/attent | Acros Organics |
| P phrase | P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting | Acros Organics |
| P phrase | P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting; P280: Wear eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue r | Acros Organics |
| R phrase | R11: Highly flammable. | Acros Organics |
| R phrase | R11: Highly flammable.; R23/24/25: Toxic by inhalation, in contact with skin and if swallowed.; R34: Causes burns.; R39/23/24/25: Toxic : danger of very serious irreversible effects through inhalation, in contact with skin and if swallowed. | Acros Organics |
| R phrase | R22: Harmful if swallowed. | Acros Organics |
| R phrase | R22: Harmful if swallowed.; 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 |
| R phrase | R22: Harmful if swallowed.; R37/38: Irritating to respiratory system and skin.; R41: Risk of serious damage to eyes.; R50/53: Very toxic 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.; S29: Do not empty into drains.; S37/39: Wear suitable gloves and eye/face protection.; S61: Avoid release to the environment. Refer to special instructions | 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 |
| S phrase | S7: Keep container tightly closed. | Acros Organics |
| S phrase | S7: Keep container tightly closed.; S16: Keep away from sources of ignition - No smoking.; S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36/37/39: Wear suitable protective clothing, gloves and eye/fac | Acros Organics |
| Hazard | XN: Harmful | Acros Organics |
| Hazard | XN: Harmful; N: Dangerous for the environment | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DYN1-1-E | Dynamin-1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 4370 | 0.38 | Binding ≤ 10μM |
| Z50425-6-O | Plasmodium Falciparum (cluster #6 Of 22), Other | Other | 800 | 0.43 | Functional ≤ 10μM |
| Z80064-2-O | CCRF-CEM (T-cell Leukemia) (cluster #2 Of 9), Other | Other | 3250 | 0.38 | Functional ≤ 10μM |
| Z80224-6-O | MCF7 (Breast Carcinoma Cells) (cluster #6 Of 14), Other | Other | 750 | 0.43 | Functional ≤ 10μM |
| Z80682-5-O | A549 (Lung Carcinoma Cells) (cluster #5 Of 11), Other | Other | 760 | 0.43 | Functional ≤ 10μM |
| Z81072-7-O | Jurkat (Acute Leukemic T-cells) (cluster #7 Of 10), Other | Other | 1980 | 0.40 | Functional ≤ 10μM |
| Z81247-6-O | HeLa (Cervical Adenocarcinoma Cells) (cluster #6 Of 9), Other | Other | 4100 | 0.38 | Functional ≤ 10μM |
| Z81252-6-O | MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #6 Of 11), Other | Other | 4500 | 0.37 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DYN1_HUMAN | Q05193 | Dynamin-1, Human | 4370 | 0.38 | Binding ≤ 10μM |
| Z80682 | Z80682 | A549 (Lung Carcinoma Cells) | 760 | 0.43 | Functional ≤ 10μM |
| Z80064 | Z80064 | CCRF-CEM (T-cell Leukemia) | 3250 | 0.38 | Functional ≤ 10μM |
| Z81247 | Z81247 | HeLa (Cervical Adenocarcinoma Cells) | 4100 | 0.38 | Functional ≤ 10μM |
| Z81072 | Z81072 | Jurkat (Acute Leukemic T-cells) | 1980 | 0.40 | Functional ≤ 10μM |
| Z80224 | Z80224 | MCF7 (Breast Carcinoma Cells) | 750 | 0.43 | Functional ≤ 10μM |
| Z81252 | Z81252 | MDA-MB-231 (Breast Adenocarcinoma Cells) | 4500 | 0.37 | Functional ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 800 | 0.43 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| EPH-ephrin mediated repulsion of cells | |
| Formation of annular gap junctions | |
| Gap junction degradation | |
| MHC class II antigen presentation | |
| Recycling pathway of L1 | |
| Retrograde neurotrophin signalling | |
| Toll Like Receptor 4 (TLR4) Cascade |
