Hydroxyethyl cellulose

CAS 9004-62-0  ·  C36H70O19  ·  MW 806.9 g/mol

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3D model Hydroxyethyl cellulose, CAS 9004-62-0, molecular formula C36H70O19, molar mass 806.9 g/mol
About Hydroxyethyl cellulose

Hydroxyethyl cellulose is a chemical compound registered under number CAS 9004-62-0, with the molecular formula C36H70O19, and a molar mass of 806.9 g/mol.

The molecule contains 125 atoms connected by 126 chemical bonds. The full systematic IUPAC name of this compound is 1-[[3,4,5-tris(2-hydroxypropoxy)-6-[4,5,6-tris(2-hydroxypropoxy)-2-(2-hydroxypropoxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]propan-2-ol. 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, the partition coefficient logP = -3 (negative value, a hydrophilic compound), polar surface area PSA = 263 Ų, 8 donors and 19 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 formulaC36H70O19
Molar mass806.9 g/mol
IUPAC1-[[3,4,5-tris(2-hydroxypropoxy)-6-[4,5,6-tris(2-hydroxypropoxy)-2-(2-hydroxypropoxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]propan-2-ol
SMILESCC(COCC1C(C(C(C(O1)OC2C(OC(C(C2OCC(C)O)OCC(C)O)OCC(C)O)COCC(C)O)OCC(C)O)OCC(C)O)OCC(C)O)O
InChIKeyDFJVHKAPIXJTSC-UHFFFAOYSA-N
logP (XLogP3)-3
PSA263 Ų
HBD / HBA8 / 19
PubChem CIDCID 4327536 ↗
GHS safety

Signal word: Warning

GHS07
GHS07
Scientific literature

Related literature

9 articles · 1 open access · Sources: PubMed, OpenAlex, Semantic Scholar

Filters:Export:📄 BibTeX📑 RIS📋 EndNote🔧 CSL-JSON

📈 Publication timeline (number of articles: 9)

2004: number of articles 120042016: number of articles 12020: number of articles 22021: number of articles 220212024: number of articles 22025: number of articles 12025

Bar height = number of articles in a given year. Hover over a bar to see details.

Data from PubMed (NIH NLM), OpenAlex (CC0), Semantic Scholar (AI2). AI Summary generated by Semantic Scholar TLDR. Articles marked with require paid access.

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

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.

18 stereo element(s) undefined in the source record (18 stereocentre(s), 0 double-bond E/Z) were assigned arbitrarily; the model shows one stereoisomer only, which may not be the naturally occurring or commercial form.

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/4327536
  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)
Hydroxyethyl cellulose (CAS 9004-62-0), C36H70O19 - 3D ball-and-stick molecular model, engraved element symbols (C H O), MolGod STL previewDownload image

MG-STL-9004-62-0-ENGRAVED · 1,421,264 △ · 68 MB · SHA-256 2deceac96eddcb5e

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Hydroxyethyl cellulose (CAS 9004-62-0), C36H70O19 - 3D ball-and-stick molecular model, MolGod STL previewDownload image

MG-STL-9004-62-0-NORMAL · 52,096 △ · 2 MB · SHA-256 4bd53a26c729c4f5

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Model
Hydroxyethyl cellulose · 9004-62-0
InChIKey
DFJVHKAPIXJTSC-UHFFFAOYSA-N
License
CC BY-SA 4.0 International (source rights undetermined — not yet granted)
Attribution
MolGod Scientific — Hydroxyethyl cellulose (CAS 9004-62-0)
License & provenance record
Hydroxyethyl cellulose (CAS 9004-62-0) →
MolGod molecule record
Hydroxyethyl cellulose →
Source data
PubChem CID 4327536 ↗
Model information
STL generated by MolGod · MolGod STL Exporter build 59d3f622957e · generated 2026-10-08
SHA-256 (STL)
4bd53a26c729c4f520a467873fbad4c46f6388b9eb333ace87eb4ddd40b40290
MD5 (STL)
52459fa312137798419bbd46eb0a85f2
Model identifier
MG-STL-9004-62-0
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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