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Chlortrianisen
Chlorotrianisene (1 g) · CSVP · Tace · ADA17 · NISBD · Metace · Rianil · CD156b
Identifikatoren & physikalische Daten
| CAS No. | 569-57-3 |
|---|---|
| Summenformel | C23H21ClO3 |
| Durchschnittliche Molmasse | 380,9 g/mol |
| Monoisotopische Masse | 380,11792221 g/mol |
| SMILES | COc1ccc(C(Cl)=C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1 |
| InChIKey | BFPSDSIWYFKGBC-UHFFFAOYSA-N |
| PubChem CID | 11289 |
| ChEMBL | CHEMBL1200761 |
| ChEBI | CHEBI:3641 |
| EC No. | 209-318-6 |
| DTXSID | DTXSID1021299 |
| Lokaler Name | Chlortrianisen |
Chemische & physikalische Eigenschaften
| XLogP | 6,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 27,7 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 6 |
| Schwere Atome | 27 |
| Formalladung | 0 |
| Komplexität | 442 |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| LogP (Verteilungskoeffizient) | 6.4 |
| Geruch | ODORLESS |
| Color/Form | CRYSTALS FROM METHANOLSMALL WHITE CRYSTALS, OR AS CRYSTALLINE POWDEREXHIBITS POLYMORPHISM |
| Löslichkeit | less than 0.1 mg/mL at 66 °F (NTP, 1992)PRACTICALLY INSOL IN WATERSOL IN ALCOHOL 0.28 G/100 MLIN ETHER 3.6 G/100 MLSOL IN GLACIAL ACETIC ACID, CARBON TETRACHLORIDE, VEGETABLE OILS1 G SOL IN 360 ML OF METHANOL, 7 ML ACETONE, 2.5 ML BENZENE, IN ABOUT 1.5 ML CHLOROFORMPRACTICALLY INSOL IN 2,2,4-TRIMETHYLPENTANE1.99e-04 g/Linsoluble in H2Oinsoluble in EtOH≥16.1 mg/mL in DMSO |
| Human Drugs | FDA approved drugs -> Active ingredient |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Schmelzpunkt | 237 to 241 °F (NTP, 1992)113-114114-116 °C115 °C114-116° |
| Physical Description | Small white crystals or white powder. Softens at 226 °F. Odorless. (NTP, 1992)Solid |
| Stability/Shelf Life | STABLE IN AIR |
| Other Experimental Properties | SOFTENS AT 108 °CONE FORM MELTING @ ABOUT 116 °C & OTHER @ ABOUT 118 °C |
| Siedepunkt | 496.07°C (rough estimate) |
| Dichte | 1.1010 (rough estimate) |
| Brechungsindex | 1.4585 (estimate) |
| Lagerbedingungen | Inert atmosphere,Store in freezer, under -20°C |
| Aggregatzustand | solid |
| Farbe | Off-white to light yellow |
| Biologische Quelle | rabbit |
| EPA chemische Informationen | Chlorotrianisene (569-57-3) |
Sicherheit & Vorschriften
| Regulatorische Informationen | Hazard Traits - Carcinogenicity |
|---|---|
| Weitere Sicherheitsinformationen | IMAP assessments - Benzene, 1,1',1''-(1-chloro-1-ethenyl-2-ylidene)tris[4-methoxy-: Environment tier I assessment |
| Brandgefahren | Flash point data for this chemical are not available. It is probably combustible. (NTP, 1992) |
| Gesundheitsgefahren | SYMPTOMS: When ingested, this compound can cause headache, nausea, vomiting, gynecomastia and sometimes vaginal bleeding. |
| Reaktive Gruppe | Ethers |
| Reactivity Profile | CHLOROTRIANISENE may react vigorously with strong oxidizing agents. Can react exothermically with reducing agents (such as alkali metals and hydrides) to release gaseous hydrogen. May react exothermically with both acids and bases. Various catalysts (such as acids) or initiators can cause very exothermic addition polymerization reactions. |
| Air and Water Reactions | Sensitive to prolonged exposure to air and light. Insoluble in water. |
| Brandbekämpfung | Fires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992) |
| Erste Hilfe | EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop. |
| Freisetung ohne Brand | SMALL SPILLS AND LEAKAGE: If a spill of this chemical occurs, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with acetone and transfer the dampened material to a suitable container. Use absorbent paper dampened with acetone to pick up any remaining material. Seal your contaminated clothing and the absorbent paper in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with acetone followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned. |
| Personal Protective Equipment (PPE) | RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992) |
| Wechselwirkungen | RELATED, NONESTROGENIC COMPD ETHAMOXYTRIPHETOL WAS FOUND TO BE STRIKINGLY ANTIESTROGENIC. IT INHIBITED...ESTROGEN GIVEN IN FORM OF NATURAL COMPD...CHLOROTRIANISENE.ESTRADIOL NORMALLY CAUSES PRONOUNCED ENLARGEMENT OF PITUITARY, BUT WHEN CHLOROTRIANISENE WAS GIVEN CONCURRENTLY EFFECT WAS GREATLY REDUCED. |
| Human Toxicity Excerpts | NEUROOPHTHALMIC LESIONS DURING ESTROGEN TREATMENT HAVE BEEN DESCRIBED. HYPERCALCEMIA MAY OCCUR, ESP IN MEN TAKING LARGE DOSES FOR PROSTATIC CARCINOMA. ALLERGIC REACTIONS INCL RASHES, ERYTHEMA MULTIFORME, ERYTHEMA NODOSUM, & CHOLESTATIC JAUNDICE. /ESTROGENS/LEVEL OF ANTITHROMBIN III REMAINED AT DEPRESSED LEVEL IN WOMEN GIVEN 72 MG CHLOROTRIANISENE (TACE) ORALLY EVERY 12 HR FOR 4 DOSES. DEPRESSED LEVELS OF ANTITHROMBIN III MAY BE RISK FACTOR IN DEVELOPING THROMBOEMBOLISM.SYNTHETIC NON-STEROIDAL ESTROGENS INCL...CHLOROTRIANISENE... ALTHOUGH LITTLE INFORMATION APPEARS TO BE AVAIL, THESE COMPD MUST HAVE VERY LOW SINGLE DOSE TOXICITY. |
| Non-Human Toxicity Excerpts | Chlorotrianisene (CT) was evaluated for mutagenicity in the Salmonella/microsome preincubation assay using a standard protocol approved by the National Toxicology Program. CT was tested at doses of 0, 67, 100, 167, 333, 667, 1000, 1667, 3333, and 10,000 ug/plate in four Salmonella typhimurium strains (TA98, TA100, TA1535, and TA1537) in the presence and absence of Aroclor-induced rat or hamster liver S9. CT was negative in these tests and the highest ineffective dose level tested without formation of a precipitate in any Salmonella tester strain was 333 ug/plate. |
| Wassergefährdungsklasse (WGK) | 3 |
| RTECS-Nr. | KV0600000 |
| Lagerklasse | 10 - Combustible liquids |
| Gefahrstoffdaten | 569-57-3(Hazardous Substances Data) |
Anwendungen & Verwendung
Verwenden
Chlorotrianisene USP (TACE) is used to treat Androgen dependent carcinoma of the prostate.