기본 정보
- 표준 SMILES
Oc1ccc(C(c2ccc(O)cc2)C(Cl)(Cl)Cl)cc1- InChIKey
IUGDILGOLSSKNE-UHFFFAOYSA-N- 분자식
- C14H11Cl3O2
- 평균 분자량
- 317.6 g/mol
- 단동위원소 질량
- 315.98246263
개요
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.
이름 및 식별자
- 우선 이름
- 1,1,1-Trichloro-2,2-bis(4-hydroxyphenyl)ethane
- IUPAC
- 4-[2,2,2-trichloro-1-(4-hydroxyphenyl)ethyl]phenol
- 현지명
- 1,1,1-트리클로로-2,2-비스(4-하이드록시페닐)에탄
- 영어명
- 2,2-Bis(4-hydroxyphenyl)-1,1,1-trichloroethane
- 분자식
- C14H11Cl3O2
- 분자량
- 317.59
이름 및 동의어
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
이름 더 보기
1,1,1-트리클로로-2,2-비스(4-하이드록시페닐)에탄HPTEdihydroxy-diphenyltrichlorethane-(2,2,2-trichloroethylidene)bis-4,4’-dihydroxydiphenyl-trichloroethanep,p’-(2,2,2-trichloroethylidene)diphenol1 1 1-TRICHLORO-2 2-BIS(4-HYDROXYPHENYL&4,4’-(2,2,2-trichloroethylidene)di-pheno
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
데이터베이스 식별자
- CAS
124042-17-7、2971-36-0- PubChem CID
- 76302
- DTXSID
DTXSID8022325- ChEMBL
CHEMBL196585- ChEBI
CHEBI:34025- UNII
- H58165YO91
- EC Number
- 623-854-1
- Nikkaji
- J42.984H
물성
구조 계산 물성
- XLogP
- 4.9
- 극성 표면적
- 40.5 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 19
- 형식 전하
- 0
- 복잡도
- 255
실험 및 물리화학적 성질
Endocrine DisruptorsPotential endocrine disrupting compound
물리화학적 성질
- 녹는점
- 204 · 204-208 °C(lit.)
- 끓는 점
- 432.99 °C · 432.99°C (rough estimate)
- 밀도
- 1.3297 · 1.3297 (rough estimate)
- 굴절률
- 1.4521 · 1.4521 (estimate)
- 저장 조건
- -20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
- 용해도
- 아세톤(약간 용해됨), DMSO(약간 용해됨), 에탄올(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 9.4 · 9.40±0.10(Predicted)
- 색상
- 옅은 분홍색에서 밝은 보라색까지
- 수용성
- 76 mg/L · 76mg/L(온도는 명시되지 않음)
- 안정성
- 흡습성
- EPA
- 4 · 4,4'-(2,2,2-Trichloroethylidene)bisphenol (2971-36-0)
안전 및 규제
GHS 분류
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.
유해성 정보
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
안전 및 보호
Minimum Risk LevelIntermediate Oral: 0.005 mg/kg/day (L134)
독성 정보
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.
Signs and SymptomsHigh levels of methoxychlor/HPTE may cause fatigue, lethargy, tremors, convulsions and seizures. (T10, L167)
Carcinogen ClassificationNo indication of carcinogenicity (not listed by IARC). (L135)
Toxicity DataLD50: 3460 mg/kg (Oral, Rat) (L167)
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- SN2500000
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
화학 및 산업
약리 정보
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)
용도 및 제조
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
응용 분야
용도2,2-Bis(4-hydroxyphenyl)-1,1,1-trichloroethane is an active metabolite of Methoxychlor that acts via the estrogen receptor (ER) to stimulate estrogen response element (ERE)-mediated gene transcription 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.
상·하류 제품 정보
하류 제품
공급사10 곳
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