기본 정보
- CAS
56-53-1- 표준 SMILES
CCC(=C(CC)c1ccc(O)cc1)c1ccc(O)cc1- InChIKey
RGLYKWWBQGJZGM-UHFFFAOYSA-N- 분자식
- C18H20O2
- 평균 분자량
- 268.3 g/mol
- 단동위원소 질량
- 268.14632988
개요
A synthetic nonsteroidal estrogen used in the treatment of menopausal and postmenopausal disorders. It was also used formerly as a growth promoter in animals. According to the Fourth Annual Report on Carcinogens (NTP 85-002, 1985), diethylstilbestrol has been listed as a known carcinogen.
이름 및 식별자
- 우선 이름
- Diethylstilbesterol
- IUPAC
- 4-[4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol
- 현지명
- 디에틸스틸베스트롤
- 영어명
- Diethylstilbestrol
- 분자식
- C18H20O2
- 분자량
- 268.35
이름 및 동의어
RefChem:1083540Diethylstilbesterol6898-97-1(Z,E)-Diethylstilbestrolcis-Diethyl Stilbestrolalpha,alpha'-Diethyl-4,4'-stilbenediol-d4DTXSID3040770Phenol, 4,4'-(1,2-diethyl-1,2-ethenediyl)bis-Stilbestrol;DESStilbesterol, DESDESDiethylstilbestrol BP
이름 더 보기
다이에틸스틸베스트롤디에틸스틸베스트롤ALPHAEstrogencarbaldehydecarboxaldehydeα-KetoglutaratepiperidinaminefluorobenzenamineSTILBESTROL
4,4'-(3-HEXENE-3,4-DIYL)DIPHENOLSpectrum_000940Diethylstilboestrol (DE)Prestwick0_000756Prestwick1_000756Spectrum2_000148Spectrum3_000391Spectrum4_000512
데이터베이스 식별자
- CAS
56-53-1、6898-97-1- PubChem CID
- 3054
- DTXSID
DTXSID3040770
물성
구조 계산 물성
- XLogP
- 5.1
- 극성 표면적
- 40.5 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 20
- 형식 전하
- 0
- 복잡도
- 286
실험 및 물리화학적 성질
LogP5.07
Solubility1.09e-02 g/L
Melting Point170.5 °C
Physical DescriptionSolid
물리화학적 성질
- 녹는점
- 170 · 170-172 °C(lit.)
- 끓는 점
- 351.51 °C · 351.51°C (rough estimate)
- 밀도
- 1.1096 · 1.1096 (rough estimate)
- 굴절률
- 1.48 · 1.4800 (estimate)
- 저장 조건
- 2 · 2-8°C
- 용해도
- 0.1 g/mL, · 메탄올: 0.1 g/mL, 투명하고 희미한 노란색
- 산도 계수 (pKa)
- 9.02 · pKa 9.02(H2O t=25 I=0.025) (Uncertain)
- 물리적 상태
- 결정성 분말
- 색상
- 흰색에서 거의 흰색
- 생물학적 소스
- rabbit
- 수용성
- 실질적으로 불용성
- Merck
- 13 · 13,3155
- BRN
- 2056095 · 2056095
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
독성 정보
Toxicity Summary
Estrogens diffuse into their target cells and interact with a protein receptor, the estrogen receptor. Target cells include the female reproductive tract, the mammary gland, the hypothalamus, and the pituitary. The effect of Estrogen binding their receptors causes downstream increases the hepatic synthesis of sex hormone binding globulin (SHBG), thyroid-binding globulin (TBG), and other serum proteins and suppress follicle-stimulating hormone (FSH) from the anterior pituitary. The combination of an estrogen with a progestin suppresses the hypothalamic-pituitary system, decreasing the secretion of gonadotropin-releasing hormone (GnRH).
Signs and SymptomsSymptoms of overdose include nausea and vomiting, and withdrawal bleeding may occur in females.
Carcinogen Classification1, carcinogenic to humans. (L135)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- WJ5600000
- ridadr
- UN 3077 9/PG 3
- 독성
- LD50 oral in rat: > 3gm/kg
- HS 번호
- 29072990
- risk_code
- 45-61-36/37/38-51/53-40
- hazard_code
- T,N
- safety_code
- 53-36/37/39-45-60-61-36/37
- 포장분류
- III
- 위험 등급
- 6.1(b)
- F 고인화성물질
- 10
- Hazard Classifications
- Aquatic Acute 1Aquatic Chronic 1Carc. 1BEye Irrit. 2Repr. 1BSkin Irrit. 2STOT SE 3
- 스토리지 클래스
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
화학 및 산업
약리 정보
Metabolism/MetabolitesHepatic.
Cellular LocationsCytoplasm
용도 및 제조
UsesUsed in the treatment of prostate cancer. Previously used in the prevention of miscarriage or premature delivery in pregnant women prone to miscarriage or premature delivery.
응용 분야
용도Diethylstilbestrol is a synthetic nonsteroidal estrogen that was formerly used in estrogenic hormone therapy (for menstrual disorders, postpartum breast engorgement, postcoital contraceptive, prevention of spontaneous abortion) and in chemotherapy of various cancers, including postmenopausal breast cancer and prostate cancer. It was also used in biomedical research and veterinary medicine (growth promoter for cattle and sheep; veterinary drug to treat estrogen deficiency disorders).
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