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Molecule
Genistein
CAS: 446-72-0 · C15H10O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 446-72-0
- Molecular Formula
- C15H10O5
- Molecular Mass
- 270.24 g/mol
Identifiers
CAS Registry Number
446-72-0
SMILES
O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12
InChI Key
TZBJGXHYKVUXJN-UHFFFAOYSA-N
InChI
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
Names and Synonyms
- Genistein Common Name
- 4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(4-hydroxyphenyl)- Synonym
- Genistein Synonym
- Isoflavone, 4′,5,7-trihydroxy- Synonym
- 5,7-Dihydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one Synonym
- C.I. 75610 Synonym
- Genisteol Synonym
- Prunetol Synonym
- Sophoricol Synonym
- 4′,5,7-Trihydroxyisoflavone Synonym
- Genisterin Synonym
- 5,7,4′-Trihydroxyisoflavone Synonym
- NPI 031L Synonym
- Baichanin A Synonym
- SIPI 807-1 Synonym
- NSC 36586 Synonym
- Bonistein Synonym
- FW 635I-2 Synonym
- GeniVida Synonym
- Climagen F Synonym
- 5,7-Dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one Synonym
- Genistin aglycone Synonym
- CSU-1999 Synonym
- CSU 1999 Synonym
- BIO 300 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 270.24 g/mol | CAS Common Chemistry |
| 300.155 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Genistein | CAS Common Chemistry |
| Canonical SMILES | O=C1C(=COC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H | CAS Common Chemistry |
| InChI Key | InChIKey=TZBJGXHYKVUXJN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 301.5 °C (decomp) | CAS Common Chemistry |
| Name | Genistein | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 90.9 Ų | RDKit |
| LogP | 2.576800000000001 | RDKit |
| 2.5768 | RDKit | |
| Molar Refractivity | 72.91440000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 270.05282342000004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 270.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H10O5.
