CAS 21800-83-9 13-Ethylgon-4-ene-3,17-dione (HCID 10379264)

部分構造検索類似構造を探す

基本情報

CAS: 21800-83-9
標準SMILES: CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CCC2=O
InChIKey: SBLHOJQRZNGHLQ-ATIFRJIPSA-N
分子式: C19H26O2
平均分子量: 286.4 g/mol
単同位体質量: 286.19328007

概要

impurity found in Chinese norgestrel; RN given refers to cpd without isomeric designation

名称と識別子

優先名称: 13-Ethylgon-4-ene-3,17-dione
IUPAC: (8R,9S,10R,13S,14S)-13-ethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
英語名: DL-Ethylgonendione
分子式: C19H26O2
分子量: 286.41

名称と別名

21800-83-9Gon-4-ene-3,17-dione, 13-ethyl-13-ethylgon-4-ene-3,17-dione13-Egedo13-Ethyl-gon-4-ene-3,17-dioneIH07J8F03F(+)-13-Ethylgon-4-ene-3,17-dione18-Methylestr-4-ene-3,17-dione18-Methyl-19-norandrost-4-ene-3,17-dioneDTXSID801020560RefChem:390535DTXCID201478343

名称をさらに表示

DL-Ethylgonedione(+/-)-13-Ethyl-gon-4-ene-3,17-dioneGon-4-ene-3,17-dione, 13-ethyl-, (±)- (8CI,9CI)

13I2-Ethylgon-4-en-3,17-dione606-833-1EthylgonendioneD-Ethyl gonendioneD-Ethylgonendione23477-67-0Levonorgestrel EP Impurity LDL-Ethylgonendione

データベース識別子

CAS: 21800-83-9、23477-67-0
PubChem CID: 10379264
DTXSID: DTXSID801020560
UNII: IH07J8F03F
EC Number: 606-833-1、607-237-4
Nikkaji: J678.794K

物性

構造計算による物性

XLogP: 2.8
極性表面積: 34.1 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 21
形式電荷: 0
複雑度: 518

実験および物理化学的性質

Endocrine DisruptorsPotential endocrine disrupting compound

物理化学的性質

沸点: 445.2 · 445.2±45.0 °C(Predicted)
比重(密度): 1.11 · 1.11±0.1 g/cm3(Predicted)
CAS データベース: 23477 · 23477-67-0(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H303 (33.3%): May be harmful if swallowed [Warning Acute toxicity, oral]

P203, P260, P264, P264+P265, P270, P273, P280, P301+P317, P305+P351+P338, P318, P319, P337+P317, P391, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.