1,1,1-Trichloro-2,2-bis(4-hydroxyphenyl)ethane
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基本情報
- CAS
1794780-53-2- 標準SMILES
Oc1ccc(C(c2ccc(O)cc2)C(Cl)(Cl)Cl)cc1- InChIKey
IUGDILGOLSSKNE-UHFFFAOYSA-N- 分子式
- C14H11Cl3O2
- 平均分子量
- 317.6 g/mol
概要
1,1,1-trichloro-2,2-bis(4-hydroxyphenyl)ethane is a bisphenol. It is functionally related to a 1,1,1-trichloro-2,2-diphenylethane.
名称と識別子
- 優先名称
- 1,1,1-Trichloro-2,2-bis(4-hydroxyphenyl)ethane
- IUPAC
- 4-[2,2,2-trichloro-1-(4-hydroxyphenyl)ethyl]phenol
- 英語名
- 1,1,1-Trichloro-2,2-bi
- 分子式
- C14H11Cl3O2
- 分子量
- 317.59494
名称と別名
Hydroxychlor2,2-Bis(4-hydroxyphenyl)-1,1,1-trichloroethanep,p'-Hydroxy-DDT1,1,1-Trichloro-2,2-bis(4-hydroxyphenyl)ethane4,4'-(2,2,2-trichloroethane-1,1-diyl)diphenol2,2-Bis(p-hydroxyphenyl)-1,1,1-trichloroethane4,4'-(2,2,2-Trichloroethylidene)diphenolDTXSID8022325NSC 7045Bisdemethylmethoxychlorp,p'-(2,2,2-Trichloroethylidene)diphenol4,4'-Dihydroxydiphenyltrichloroethane
名称をさらに表示
HPTE-d81,1,1-Trichloro-2,2-biBisdeMethylMethoxychlor-d84,4'-Dihydroxydiphenyltrichloroethane-d84,4'-(2,2,2-Trichloroethylidene)diphenol-d82,2-Bis(4-hydroxyphenyl)-1,1,1-trichloroethane-d82,2-Bis(4-hydroxyphenyl)-1,1,1-trichloroethane-d8 (Major)
4,4'-Dihydroxydiphenyl-trichloroethaneBRN 2054671Phenol, 4,4'-(2,2,2-trichloroethylidene)bis-Dihydroxy-diphenyl trichlorethaneDihydroxy-diphenyl trichlorethane [French]AI3-023354,4'-(2,2,2-Trichloroethylidene)bisphenolNSC-7045
データベース識別子
- CAS
1794780-53-2- ChEMBL
CHEMBL196585- ChEBI
CHEBI:34025- UNII
- H58165YO91
- EC Number
- 623-854-1
- Nikkaji
- J42.984H
物性
構造計算による物性補完中
- XLogP
- 4.9
- 極性表面積
- 40.5 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 2
- 回転可能結合数
- 2
- 重原子数
- 19
- 形式電荷
- 0
- 複雑度
- 255
実験および物理化学的性質
LogP3.86
Endocrine DisruptorsPotential endocrine disrupting compound
物理化学的性質
- 融点
- 161 °C · >161°C (dec.)
- 貯蔵温度
- -20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
- 溶解性
- DMSO（微量）、メタノール（微量、加温）
- 外見
- 個体
- 色
- オフホワイトからペールイエロー
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, 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. Each notification may be associated with multiple companies.
危険有害性情報
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
安全と保護具
Minimum Risk LevelIntermediate Oral: 0.005 mg/kg/day (L134)
毒性情報
Health Effects
Animal studies show that HPTE may affect the reproductive system, causing harm to the ovaries, uterus, and mating cycle in females, and the testes and prostate in males, as well as decreased fertility in both sexes. Low dose HPTE exposure may also cause EEG pattern changes. (T10, L167)
Exposure RoutesInternal (Blood)
Toxicity Summary
2,2-bis(p-hydroxyphenyl)-1,1, 1-trichloroethane (HPTE), acts as an estrogen analogue. HPTE is an estrogen receptor alpha agonist, and also acts as an antagonist at the estrogen receptor beta and androgen receptor. HPTE specifically inhibits the P450 cholesterol side-chain cleavage enzyme (P450scc, CYP11A1) resulting in decreased androgen production testicular Leydig cells along with decreased progesterone production by ovarian cells (A7861). HPTE directly inhibit human CYP17A1 activity (17α-hydroxylase/17,20-lyase). The IC50 value of HPTE is 1.13±0.10 uM. The observed changed in EEG patterns as well as tremors, convulsion and seizures with acute methoxychlor/HPTE exposure may be due to the inhibition of key sodium/potassium and calcium channels by HPTE.
化学と産業
薬理情報
Metabolism/Metabolites
Bis-hydroxy-methoxychlor has known human metabolites that include Tris-hydroxy-methoxychlor.
HPTE or 2,2-bis(p-hydroxyphenyl)-1,1, 1-trichloroethane is a biologically active liver metabolite of methoxychlor. Dechlorination and dehydrochlorination reactions occur to a lesser extent. HPTE is excreted mainly in the feces. (L167)
用途と製造
Uses
Methoxychlor (the parent compound of HPTE) is used as an insecticide against flies, mosquitoes, cockroaches, chiggers, and a wide variety of other insects. It is used on agricultural crops and livestock, and in animal feed, barns, grain storage bins, home garden, and on pets. (L167)
General Manufacturing InformationPhenol, 4,4'-(2,2,2-trichloroethylidene)bis-: INACTIVE
応用分野
使用4,4'-(2,2,2-Trichloroethylidene)diphenol-d8, an active metabolite of Methoxychlor that acts via the estrogen receptor (ER) to stimulate estrogen response element (ERE)-mediated gene transc ription in estrogen-sensitive tissues. 2,2-Bis(4-hydroxyphenyl)-1,1,1-trichloroethane is used in epoxy resins and other epoxide compositions as industrial materials and electric insulators.
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