기본 정보
- CAS
485-72-3- 표준 SMILES
COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1- InChIKey
HKQYGTCOTHHOMP-UHFFFAOYSA-N- 분자식
- C16H12O4
- 평균 분자량
- 268.26 g/mol
- 단동위원소 질량
- 268.07355886
개요
Formononetin is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone substituted by a methoxy group at position 4'. It has a role as a plant metabolite and a phytoestrogen. It is a member of 4'-methoxyisoflavones and a member of 7-hydroxyisoflavones. It is functionally related to a daidzein. It is a conjugate acid of a formononetin(1-).
이름 및 식별자
- 우선 이름
- Formononetin
- IUPAC
- 7-hydroxy-3-(4-methoxyphenyl)chromen-4-one
- 현지명
- 포모노네틴
- 영어명
- Formononetin
- 분자식
- C16H12O4
- 분자량
- 268.26
이름 및 동의어
formononetin485-72-3Biochanin BFormononetol7-Hydroxy-4'-methoxyisoflavone7-hydroxy-3-(4-methoxyphenyl)chromen-4-oneFlavosilMyconateNeochaninMycotech4'-O-methyldaidzeinDTXSID4022311
이름 더 보기
포모노네틴FormononetineForMonentinFormononetin (50 mg)biocanin
NSC-93360295DQC67BJCHEBI:180887-hydroxy-4'-methoxy-isoflavoneDTXCID502311RefChem:5842207-623-97-hydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one
데이터베이스 식별자
- CAS
485-72-3- PubChem CID
- 5280378
- DTXSID
DTXSID4022311- ChEMBL
CHEMBL242341- ChEBI
CHEBI:18088- UNII
- 295DQC67BJ
- EC Number
- 207-623-9
- Nikkaji
- J12.525C
물성
구조 계산 물성
- XLogP
- 2.8
- 극성 표면적
- 55.8 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 20
- 형식 전하
- 0
- 복잡도
- 395
실험 및 물리화학적 성질
LipidsPolyketides [PK] -> Flavonoids [PK12] -> Isoflavonoids [PK1205]
CosmeticsPersonal care product
LogP3.32
Endocrine DisruptorsPotential endocrine disrupting compound
Melting Point256 - 258 °C
Physical DescriptionSolid
Collision Cross Section
171.4 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID4022311]
156.8 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
169.04 Ų [M-H]- [CCS Type: DT; Method: stepped-field]
155.34 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
168.5 Ų [M-H]-
물리화학적 성질
- 녹는점
- 256 · 256-260 °C
- 끓는 점
- 331.43 °C · 331.43°C (rough estimate)
- 밀도
- 1.1529 · 1.1529 (rough estimate)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H315 (97.7%): 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 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory InformationStatus: Active Update: 14-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25409
Hazard Classes and CategoriesSkin Irrit. 2 (97.7%)
안전 데이터
- wgk
- 3
- rtecs
- DJ3100114
- HS 번호
- 29329990
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 37/39-26-36
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
Metabolism/MetabolitesFormononetin has known human metabolites that include (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid and Daidzein.
MeSH Pharmacological ClassificationCompounds derived from plants, primarily ISOFLAVONES that mimic or modulate endogenous estrogens, usually by binding to ESTROGEN RECEPTORS.
Cellular LocationsMembrane
응용 분야
용도Formononetin is an isoflavone found as one of the main plant estrogens in animal feed. When metabolized in the rumen this compound transforms into a potent estrogen.
일반 설명Formononetin belongs to the isoflavones class of polyphenols.
상·하류 제품 정보
상류 원료
공급사100 곳
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