기본 정보
- CAS
362-06-1- 표준 SMILES
C[C@]12CC[C@@H]3c4cc(O)c(O)cc4CC[C@H]3[C@@H]1CCC2=O- InChIKey
SWINWPBPEKHUOD-JPVZDGGYSA-N- 분자식
- C18H22O3
- 평균 분자량
- 286.4 g/mol
- 단동위원소 질량
- 286.15689456
개요
2-hydroxyestrone is a 2-hydroxy steroid that is estrone substituted by a hydroxy group at position 2. It has a role as a human metabolite. It is a member of catechols and a 2-hydroxy steroid. It is functionally related to an estrone.
이름 및 식별자
- 우선 이름
- 2-Hydroxyestrone
- IUPAC
- (8R,9S,13S,14S)-2,3-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
- 현지명
- 2-하이드록시에스트론
- 영어명
- 2-Hydroxyestrone
- 분자식
- C18H22O3
- 분자량
- 286.37
이름 및 동의어
2-HYDROXYESTRONE362-06-1Catecholestrone2,3-Dihydroxyestra-1,3,5(10)-trien-17-oneUQS3A06ILYDTXSID80904315(8R,9S,13S,14S)-2,3-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one2-OHE1CHEBI:11562,3-dihydroxy-estra-1,3,5(10)-trien-17-oneEstra-1,3,5(1)-trien-17-one, 2,3-dihydroxy-(8R,9S,13S,14S)-2,3-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta(a)phenanthren-17-one
이름 더 보기
2-하이드록시에스트론Estrone Impurity2-Hydroxyesterone2-Hydroxyestrone solution2,3-Dihydroxy-1(10),2,4-est1,3,5(10)Estatrien-2,3-diol-17-one1,3,5[10]-ESTRATRIENE-2,3-DIOL-17-ONE2,3-DIHYDROXY-1,3,5[10]-ESTRATRIEN-17-ONE
RefChem:87529Estra-1,3,5(10-trien-17-one, 2,3-dihydroxy)-DTXCID7013334712-OHE(1)1,3,5(10)-Estratrien-2,3-diol-17-one2-Hydroxy EstroneEstrone Impurity 5UNII-UQS3A06ILY
데이터베이스 식별자
- CAS
362-06-1- PubChem CID
- 440623
- DTXSID
DTXSID80904315- ChEMBL
CHEMBL1627343- ChEBI
CHEBI:1156- UNII
- UQS3A06ILY
- EC Number
- 636-847-3
- Nikkaji
- J108.087C
물성
구조 계산 물성
- XLogP
- 2.8
- 극성 표면적
- 57.5 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 21
- 형식 전하
- 0
- 복잡도
- 448
실험 및 물리화학적 성질
LipidsLipids -> Sterol Lipids [ST] -> Steroids [ST02] -> C18 steroids (estrogens) and derivatives [ST0201]
Endocrine DisruptorsPotential endocrine disrupting compound
Physical DescriptionSolid
물리화학적 성질
- 녹는점
- 199 · 199-201°C
- 끓는 점
- 481.3 · 481.3±45.0 °C(Predicted)
- 밀도
- 1.241 · 1.241±0.06 g/cm3(Predicted)
- 저장 조건
- -20 °C · -20°C Freezer
- 용해도
- DMSO(약간 용해됨), 에탄올(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 10.1 · 10.10±0.40(Predicted)
- 색상
- 황백색부터 연한 갈색까지
- 생물학적 소스
- synthetic
- InChI
- 1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1
- InChIKey
- SWINWPBPEKHUOD-JPVZDGGYSA-N
- SMILES
- Oc1cc2c(cc1O)CC[C@H]3[C@H]4[C@](CC[C@@H]32)(C(=O)CC4)C
화학적 성질
Off-White to Tan Solid
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H351 (100%): 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 39 reports by companies from 2 notifications to the ECHA C&L Inventory.
유해성 정보
Hazard Classes and CategoriesCarc. 2 (100%)
안전 데이터
- wgk
- WGK 3
- ridadr
- UN 1648 3 / PGII
- risk_code
- 40
- hazard_code
- Xn
- safety_code
- 22-36
- Hazard Classifications
- Carc. 2
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
Metabolism/Metabolites2-hydroxyestrone has known human metabolites that include 2-Methoxyestrone, 3-O-methoxyestrone, and Estrone 2-O-glucuronide.
MeSH Pharmacological ClassificationAgents that reduce the frequency or rate of spontaneous or induced tumors independently of the mechanism involved.
Cellular LocationsExtracellular
Metabolite PathwaysEstrone Metabolism
공급사32 곳
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
盐城通铭生物科技有限公司15195160625 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
江苏艾康生物医药研发有限公司025-025-66113011 15955137747 · [email protected]
上海赛可锐生物科技有限公司021-58000709 13120558703 · [email protected]
Aladdin Scientific[email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
上海维亦特生物科技有限公司15317051735 · [email protected]
上海稳同科技有限公司02151600108 13062666369 · [email protected]
玺标（上海）科技有限公司18512111473 18512111473 · [email protected]
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
Clearsynth Labs Limited+91-22-26355700 · [email protected]
深圳菲斯生物科技有限公司0755-83725350 13380397412 · [email protected]
陕西缔都医药化工有限公司+86-029-81138252 +86-173 9270 1263 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
BOC Sciences16314854226; +8616314854226 · [email protected]
河南誉康卓宁进出口有限公司13393721940 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
成都标样生物科技有限公司028-81700200 13308200041 · [email protected]
山东君瑞医药科技有限公司0539-5636807 15762008972 · [email protected]
山东小野化学股份有限公司0539-6362799 20）
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
上海贝万塔生物科技有限公司021-67187366 19901745723 · [email protected]
青岛腾龙微波科技有限公司0532-83818797 17669478191 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
上海智溯科生物科技有限公司021-58056897 15399714481 · [email protected]
苏州致信生物科技有限公司0512-65118909 18100677375 · [email protected]
上海甄准生物科技有限公司18019219489 18901678489 · [email protected]
资川生化科技(苏州)有限公司0512-66317708 13372112871 · [email protected]
湖北清北云研医药科技有限责任公司18162595016; 18162595016 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
추가 설명
정의ChEBI: A 2-hydroxy steroid that is estrone substituted by a hydroxy group at position 2.
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