Grundinformationen
- Standard-SMILES
C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)(O)O- InChIKey
ADFOJJHRTBFFOF-RBRWEJTLSA-N- Summenformel
- C23H32Cl2NO6P
- Durchschnittliche Molmasse
- 520,4 g/mol
- Monoisotopische Masse
- 519,13442973
Überblick
Estramustine phosphate is a steroid phosphate which is the 17-O-phospho derivative of estramustine. It is a carbamate ester, an organochlorine compound and a steroid phosphate. It is functionally related to an estramustine. It is a conjugate acid of an estramustine phosphate(2-).
Namen und Bezeichner
- Bevorzugter Name
- Estramustine Phosphate
- IUPAC
- [(8R,9S,13S,14S,17S)-13-methyl-17-phosphonooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N,N-bis(2-chloroethyl)carbamate
- Lokaler Name
- Estra-1,3,5(10)-trien-3,17β-diol-3-[bis(2-chloroethyl)carbamat]-17-(dihydrogenphosphat)
- Englischer Name
- estra-1,3,5(10)-triene-3,17beta-diol 3-[bis(2-chloroethyl)carbamate] 17-(dihydrogen phosphate)
- Summenformel
- C23H32Cl2NO6P
- Molmasse
- 520.383041
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
4891-15-0- PubChem CID
- 259329
- DTXSID
DTXSID7048667- ChEMBL
CHEMBL1756- ChEBI
CHEBI:68643- UNII
- MUZ9585Y7B
- EC Number
- 225-512-3
- Nikkaji
- J12.770A
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,9
- Polarare Oberfläche (TPSA)
- 96,3 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 6
- Frei drehbare Bindungen
- 8
- Schwere Atome
- 33
- Formalladung
- 0
- Komplexität
- 746
Physikochemische Eigenschaften
- Schmelzpunkt
- 155 °C · 155 °C
- Siedepunkt
- 661.2 · 661.2±65.0 °C(Predicted)
- Dichte
- 1.4 · 1.40±0.1 g/cm3(Predicted)
- pka
- 1.88 · 1.88±0.10(Predicted)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Danger
H351 (96.7%): Suspected of causing cancer [Warning Carcinogenicity]
P203, P280, P318, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 30 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Sicherheitsdaten
- Alarmwort
- Achtung
- Gefahrenhinweise
- Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H351
Chemie und Industrie
Pharmakologische Informationen
MeSH Pharmacological Classification
A class of drugs that differs from other alkylating agents used clinically in that they are monofunctional and thus unable to cross-link cellular macromolecules. Among their common properties are a requirement for metabolic activation to intermediates with antitumor efficacy and the presence in their chemical structures of N-methyl groups, that after metabolism, can covalently modify cellular DNA. The precise mechanisms by which each of these drugs acts to kill tumor cells are not completely understood. (From AMA, Drug Evaluations Annual, 1994, p2026)
Antineoplastic agents that are used to treat hormone-sensitive tumors. Hormone-sensitive tumors may be hormone-dependent, hormone-responsive, or both. A hormone-dependent tumor regresses on removal of the hormonal stimulus, by surgery or pharmacological block. Hormone-responsive tumors may regress when pharmacologic amounts of hormones are administered regardless of whether previous signs of hormone sensitivity were observed. The major hormone-responsive cancers include carcinomas of the breast, prostate, and endometrium; lymphomas; and certain leukemias. (From AMA Drug Evaluations Annual 1994, p2079)
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Anbieter10 Anbieter
Ergänzende Hinweise
DefinitionChEBI: A steroid phosphate which is the 17-O-phospho derivative of estramustine.
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