Quercetin Dihydrate

CAS 6151-25-3  ·  C₁₅H₁₄O₉  ·  MW 338.27 g/mol

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3D model Quercetin Dihydrate, CAS 6151-25-3, molecular formula C₁₅H₁₄O₉, molar mass 338.27 g/mol
About Quercetin Dihydrate

Quercetin Dihydrate is a chemical compound registered under number CAS 6151-25-3, with the molecular formula C₁₅H₁₄O₉, and a molar mass of 338.27 g/mol.

The molecule contains 38 atoms connected by 38 chemical bonds. The full systematic IUPAC name of this compound is 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;dihydrate. The interactive 3D model above lets you view the spatial arrangement of the atoms — you can rotate it with the mouse, zoom with the scroll wheel, and switch between skeletal / Ball & Stick / Space Fill visualization modes.

In terms of physicochemical properties, polar surface area PSA = 129 Ų, 7 donors and 9 hydrogen bond acceptors. These parameters are key when assessing bioavailability and interaction with biomolecules.

Chemical data for this compound comes from PubChem (NIH NLM NCBI), one of the world's largest chemical databases. All information is updated automatically and enriched with GHS hazard statement translations compliant with the CLP Regulation (EC 1272/2008). The widget above may be used for educational, research and commercial purposes.

Physicochemical properties
Molecular formulaC₁₅H₁₄O₉
Molar mass338.27 g/mol
IUPAC2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;dihydrate
SMILESC1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O.O.O
InChIKeyGMGIWEZSKCNYSW-UHFFFAOYSA-N
logP (XLogP3)—
PSA129 Ų
HBD / HBA7 / 9
PubChem CIDCID 5284452 ↗
GHS safety

Signal word: Danger

GHS06
GHS06

H301 — Toxic if swallowed

Scientific literature

Brak articles naukowych dla CAS 6151-25-3 w PubMed / OpenAlex / Semantic Scholar.

Synonyms
Quercetin dihydrate · 6151-25-3 · CCRIS 3304 · UNII-53B03V78A6 · 53B03V78A6 · Flavone, 3,3',4',5,7-pentahydroxy-, dihydrate · DTXCID401219 · QUERCETIN DIHYDRATE [MI] · 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;dihydrate · QUERCETIN DIHYDRATE [WHO-DD] · RefChem:178113 · 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;hydrate · 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one dihydrate · MFCD00149487 · Quercetine dihydrate
Data sources
Related molecules
📜 License & provenancePREDICTED MODEL · NOT VERIFIEDMolGod_License_1
PREDICTED MODEL — NOT VERIFIED
computed by MolGod Scientific · experimental feature (beta) · may contain errors
ILLUSTRATIVE FRAGMENT ARRANGEMENT — relative positions are not structural data

No source 3-D conformer was available to MolGod for this substance. MolGod Scientific computed this geometry from the structural formula with RDKit 2026.03.6 (ETKDGv3 conformer generation, MMFF94 force-field optimisation; lowest-energy converged conformer of a fixed-seed set). It is not a measured structure, it does not come from PubChem, and it has not been compared with experimental data. It shows one possible conformation.

This substance consists of 3 separate components (for example ions). Each component was computed separately; they are arranged radially around a layout anchor for visualisation only (at least 3.0 Å apart). Their relative positions are not a crystal structure, coordination geometry, ionic contacts or any experimentally determined arrangement.

Methods and references
  1. RDKit: Open-source cheminformatics, version 2026.03.6. Zenodo. doi:10.5281/zenodo.22140358 (all versions: doi:10.5281/zenodo.591637)
  2. Riniker S, Landrum GA. Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation. J. Chem. Inf. Model. 2015, 55, 2562-2574. doi:10.1021/acs.jcim.5b00654
  3. Wang S, Witek J, Landrum GA, Riniker S. Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle Preferences. J. Chem. Inf. Model. 2020, 60, 2044-2058. doi:10.1021/acs.jcim.0c00025
  4. Halgren TA. Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94. J. Comput. Chem. 1996, 17, 490-519. doi:10.1002/(SICI)1096-987X(199604)17:5/6<490::AID-JCC1>3.0.CO;2-P
  5. Tosco P, Stiefl N, Landrum G. Bringing the MMFF force field to the RDKit: implementation and validation. J. Cheminform. 2014, 6, 37. doi:10.1186/s13321-014-0037-3
  6. Heller SR, McNaught A, Pletnev I, Stein S, Tchekhovskoi D. InChI, the IUPAC International Chemical Identifier. J. Cheminform. 2015, 7, 23. doi:10.1186/s13321-015-0068-4
  7. Kim S, Chen J, Cheng T, et al. PubChem 2025 update. Nucleic Acids Res. 2025, 53, D1516-D1525. doi:10.1093/nar/gkae1059 Compound record: https://pubchem.ncbi.nlm.nih.gov/compound/5284452
  8. Bolton EE, Kim S, Bryant SH. PubChem3D: Conformer generation. J. Cheminform. 2011, 3, 4. doi:10.1186/1758-2946-3-4 (cited for contrast: no source 3-D conformer was available to MolGod for this record)
Quercetin Dihydrate (CAS 6151-25-3), C₁₅H₁₄O₉ - 3D ball-and-stick molecular model, engraved element symbols (C H O), MolGod STL previewDownload image

MG-STL-6151-25-3-ENGRAVED · 535,276 △ · 26 MB · SHA-256 a075228ec6b4495c

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Quercetin Dihydrate (CAS 6151-25-3), C₁₅H₁₄O₉ - 3D ball-and-stick molecular model, MolGod STL previewDownload image

MG-STL-6151-25-3-NORMAL · 16,576 △ · 809 KB · SHA-256 bb459621e3b7b35e

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Model
Quercetin Dihydrate · 6151-25-3
InChIKey
GMGIWEZSKCNYSW-UHFFFAOYSA-N
License
CC BY-SA 4.0 International (source rights undetermined — not yet granted)
Attribution
MolGod Scientific — Quercetin Dihydrate (CAS 6151-25-3)
License & provenance record
Quercetin Dihydrate (CAS 6151-25-3) →
MolGod molecule record
Quercetin Dihydrate →
Source data
PubChem CID 5284452 ↗
Model information
STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL)
bb459621e3b7b35e3d0b36f9c4ec447a474c52beeec99b711ae9f673ef9f4067
MD5 (STL)
d927f35f399e78852aae8a9fc8ed3360
Model identifier
MG-STL-6151-25-3
Transformation
MolGod Scientific ball-and-stick mesh
Changes
PREDICTED geometry computed by MolGod Scientific (RDKit), NOT verified; rendered as a triangulated mesh.
Wikimedia Commons
not published yet

This license applies to the MolGod-created STL mesh, not automatically to third-party source material.

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