Grundinformationen
- CAS
485-72-3- Standard-SMILES
COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1- InChIKey
HKQYGTCOTHHOMP-UHFFFAOYSA-N- Summenformel
- C16H12O4
- Durchschnittliche Molmasse
- 268,26 g/mol
- Monoisotopische Masse
- 268,07355886
Überblick
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-).
Namen und Bezeichner
- Bevorzugter Name
- Formononetin
- IUPAC
- 7-hydroxy-3-(4-methoxyphenyl)chromen-4-one
- Lokaler Name
- 7-Hydroxy-3-(4-methoxyphenyl)-4-benzopyron
- Englischer Name
- Formononetin
- Summenformel
- C16H12O4
- Molmasse
- 268.26
Namen und Synonyme
formononetin485-72-3Biochanin BFormononetol7-Hydroxy-4'-methoxyisoflavone7-hydroxy-3-(4-methoxyphenyl)chromen-4-oneFlavosilMyconateNeochaninMycotech4'-O-methyldaidzeinDTXSID4022311
Weitere Namen anzeigen
FormononetineForMonentinFormononetin (50 mg)biocanin
NSC-93360295DQC67BJCHEBI:180887-hydroxy-4'-methoxy-isoflavoneDTXCID502311RefChem:5842207-623-97-hydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one
Datenbank-Bezeichner
- CAS
485-72-3- PubChem CID
- 5280378
- DTXSID
DTXSID4022311- ChEMBL
CHEMBL242341- ChEBI
CHEBI:18088- UNII
- 295DQC67BJ
- EC Number
- 207-623-9
- Nikkaji
- J12.525C
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,8
- Polarare Oberfläche (TPSA)
- 55,8 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 20
- Formalladung
- 0
- Komplexität
- 395
Experimentelle und physikochemische Eigenschaften
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]-
Physikochemische Eigenschaften
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
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.
Gefahrenhinweise
Regulatory InformationStatus: Active Update: 14-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25409
Hazard Classes and CategoriesSkin Irrit. 2 (97.7%)
Sicherheitsdaten
- wgk
- 3
- hs_code
- 29329990
- RTECS-Nr.
- DJ3100114
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 37/39-26-36
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Pharmakologische Informationen
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
Anwendungen
VerwendenFormononetin 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.
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