HuagongsheHuagongshe Chemistry Print Report · For research reference only
Daidzein
7-hydroxy-3-(4-hydroxyphenyl-2,3,5,6-d4)-4H-1-benzopyran-4-one
Identifiers & Physical Properties
| CAS No. | 1219803-57-2 |
|---|---|
| Molecular formula | C15H10O4 |
| Average molar mass | 254.24 g/mol |
| SMILES | O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12 |
| InChIKey | ZQSIJRDFPHDXIC-UHFFFAOYSA-N |
| ChEMBL | CHEMBL8145 |
| ChEBI | CHEBI:28197 |
| EC No. | 207-635-4 |
Chemical & Physical Properties
| XLogP | 2.5 |
|---|---|
| Topological polar surface area | 66.8 |
| Hydrogen bond donors | 2 |
| Hydrogen bond acceptors | 4 |
| Rotatable bonds | 1 |
| Heavy atoms | 19 |
| Formal charge | 0 |
| Complexity | 382 |
| Drugs | Pharmaceuticals -> Listed in ZINC15 |
| Lipids | Polyketides [PK] -> Flavonoids [PK12] -> Isoflavonoids [PK1205] |
| LogP (partition coefficient) | 3.42 |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Melting point | 323 °C |
| Physical Description | Solid |
| Collision Cross Section | 155.8 Ų [M+H]+ [CCS Type: DTBuffer gas: N2Ionization: ESI+Dataset: TOXCASTSource Identifier: DTXSID9022310]162.33 Ų [M-H]- [CCS Type: DTMethod: stepped-field]156.2 Ų [M+H]+ |
| Storage conditions | Store at -20°C |
| Solubility | DMF: 10 mg/ml,DMSO: 30 mg/ml,Ethanol: 0.1 mg/ml |
| Physical state | A solid |
| Color | White to off-white |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H315-H319 |
| GHS precautionary statements | P264-P280-P302+P352-P321-P305+P351+P338-P332+P313-P362+P364-P337+P313 |
Safety & Regulations
| GHS classification | This chemical does not meet GHS hazard criteria for 3.7% (3 of 81) of reports.WarningH315 (95.1%): Causes skin irritation [Warning Skin corrosion/irritation]P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)Aggregated GHS information provided per 81 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatory information | 4H-1-Benzopyran-4-one, 7-hydroxy-3-(4-hydroxyphenyl)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| Hazard Classes and Categories | Skin Irrit. 2 (95.1%) |
| Carcinogen Classification | No indication of carcinogenicity to humans (not listed by IARC). |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| GHS hazard statements | H315-H319 |
| GHS precautionary statements | P264-P280-P302+P352-P321-P305+P351+P338-P332+P313-P362+P364-P337+P313 |
Applications & Uses
Uses
Daidzein-d4 (4-hydroxyphenyl-2,3,5,6-d4) (CAS# 1219803-57-2) is a useful isotopically labeled research compound.