17-베타-에스트라디올 벤조산

Estradiol Benzoate

HCID 222757
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기본 정보

CAS
50-50-0
표준 SMILES
C[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey
UYIFTLBWAOGQBI-BZDYCCQFSA-N
분자식
C25H28O3
평균 분자량
376.5 g/mol
단동위원소 질량
376.20384476

개요

17beta-estradiol 3-benzoate is a benzoate ester resulting from the formal condensation of benzoic acid with the phenolic hydroxy group of 17beta-estradiol. It has a role as an estrogen receptor agonist and a xenoestrogen. It is a 17beta-hydroxy steroid and a benzoate ester. It is functionally related to a 17beta-estradiol.

이름 및 식별자

우선 이름
Estradiol Benzoate
IUPAC
[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
현지명
17-베타-에스트라디올 벤조산
영어명
Estradiol benzoate
분자식
C25H28O3
분자량
376.5

이름 및 동의어

estradiol benzoate50-50-0Estradiol 3-benzoateOestradiol benzoateOestradiol 3-benzoateNSC-9566DTXSID9022998[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate1S4CJB5ZGNDTXCID902998NSC9566(17beta)-Estra-1,3,5(10)-triene-3,17-diol 3-benzoate
이름 더 보기
17-베타-에스트라디올벤조산17-베타-에스트라디올벤조산ODBMEEEBZfolone17β-Estradiol benzoateEstradiol monobenzoate(8R,9S,13S,14S,17S)-17-hydroxy-13-Methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl benzoatediogynb
estra-1,3,5(10)-triene-3,17beta-diol 3-benzoateProgynon b oleoso((8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta(a)phenanthren-3-yl) benzoateRefChem:55134Estradiol Benzoate Coarse Grade200-043-7BenzoestrofolBenovocylin

데이터베이스 식별자

CAS
50-50-0
PubChem CID
222757
DTXSID
DTXSID9022998
ChEMBL
CHEMBL282575
ChEBI
CHEBI:77006
UNII
1S4CJB5ZGN
EC Number
200-043-7
Nikkaji
J4.439C

물성

구조 계산 물성

XLogP
4.5
극성 표면적
46.5 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
3
회전 가능 결합 수
3
무거운 원자 수
28

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15
Animal Drugs · 2건

Active Ingredients (Estradiol Benzoate) -> FDA Greenbook

Pharmaceuticals -> Animal Drugs -> Approved in Taiwan

Endocrine DisruptorsPotential endocrine disrupting compound

물리화학적 성질

녹는점
191 · 191-198 °C(lit.)
끓는 점
465.03 °C · 465.03°C (rough estimate)
밀도
1.0493 · 1.0493 (rough estimate)
굴절률
1.546 · 1.5460 (estimate)
저장 조건
2 · 2-8°C
용해도
물에 거의 녹지 않으며, 염화메틸렌에 잘 녹고, 아세톤에 조금 녹고, 메탄올에는 약간 녹습니다.

화학적 성질

White solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H351 (95.2%): 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 62 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationOestradiol benzoate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Estra-1,3,5(10)-triene-3,17-diol, 3-benzoate, (17.beta.)-: Environment tier I assessment
Hazard Classes and CategoriesCarc. 2 (95.2%)

안전 데이터

wgk
3
rtecs
KG4050000
HS 번호
29372319
risk_code
60-61-40
hazard_code
T
safety_code
53-22-36/37/39-45

화학 및 산업

약리 정보

Protein BindingEstrogens circulate in the blood largely (>95%) bound to sex hormone binding globulin (SHBG) and to albumin.
PharmacodynamicsEstradiol, the principal intracellular human estrogen, is substantially more active than its metabolites, estrone and estriol, at the cellular level.
Mechanism of Action · 1건

Estradiol enters target cells freely (e.g., female organs, breasts, hypothalamus, pituitary) and interacts with a target cell receptor. When the estrogen receptor has bound its ligand it can enter the nucleus of the target cell, and regulate gene transcription which leads to formation of messenger RNA. The mRNA interacts with ribosomes to produce specific proteins that express the effect of estradiol upon the target cell. Estrogens increase 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.

Metabolism/MetabolitesExogenous estrogens are metabolized using the same mechanism as endogenous estrogens. Estrogens are partially metabolized by cytochrome P450.
MeSH Pharmacological ClassificationContraceptive agents that act on the ENDOCRINE SYSTEM.

용도 및 제조

Use Classification · 2건

Animal Drugs -> FDA Approved Animal Drug Products (Green Book) -> Active Ingredients

Pharmaceuticals -> Animal Drugs -> Approved in Taiwan

상·하류 제품 정보

공급사100 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]
北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Shanghai Biolang Biotechnology Co., Ltd.+86-15970428662 +86-13397199602 · [email protected]

추가 설명

정의ChEBI: A benzoate ester resulting from the formal condensation of benzoic acid with the phenolic hydroxy group of 17beta-estradiol.

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