기본 정보
- 표준 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- 분자식
- C23H32Cl2NO6P
- 평균 분자량
- 520.4 g/mol
- 단동위원소 질량
- 519.13442973
개요
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-).
이름 및 식별자
- 우선 이름
- 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
- 영어명
- estra-1,3,5(10)-triene-3,17beta-diol 3-[bis(2-chloroethyl)carbamate] 17-(dihydrogen phosphate)
- 분자식
- C23H32Cl2NO6P
- 분자량
- 520.383041
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
4891-15-0- PubChem CID
- 259329
- DTXSID
DTXSID7048667- ChEMBL
CHEMBL1756- ChEBI
CHEBI:68643- UNII
- MUZ9585Y7B
- EC Number
- 225-512-3
- Nikkaji
- J12.770A
물성
구조 계산 물성
- XLogP
- 2.9
- 극성 표면적
- 96.3 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 33
- 형식 전하
- 0
- 복잡도
- 746
물리화학적 성질
- 녹는점
- 155 °C · 155 °C
- 끓는 점
- 661.2 · 661.2±65.0 °C(Predicted)
- 밀도
- 1.4 · 1.40±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 1.88 · 1.88±0.10(Predicted)
안전 및 규제
GHS 분류
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.
유해성 정보
안전 데이터
- 신호 어
- Danger
- 유해·위험 문구
- 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H351
화학 및 산업
약리 정보
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)
상·하류 제품 정보
상류 원료
공급사10 곳
추가 설명
정의ChEBI: A steroid phosphate which is the 17-O-phospho derivative of estramustine.
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