EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	T4V6TWG28D

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

T4V6TWG28D


InChI Key	CWSZBVAUYPTXTG-UHFFFAOYSA-N
Smiles	COC1C(O)C(O)C(OCC2OC(OC3C(O)C(O)C(C)OC3CO)C(O)C(O)C2OC2OC(CO)C(OC)C(O)C2OCCO)OC1CO
InChI	InChI=1S/C29H52O21/c1-10-15(34)16(35)24(13(8-33)45-10)49-28-20(39)18(37)25(50-29-26(43-5-4-30)21(40)23(42-3)12(7-32)47-29)14(48-28)9-44-27-19(38)17(36)22(41-2)11(6-31)46-27/h10-40H,4-9H2,1-3H3

InChI Key

CWSZBVAUYPTXTG-UHFFFAOYSA-N

Smiles

COC1C(O)C(O)C(OCC2OC(OC3C(O)C(O)C(C)OC3CO)C(O)C(O)C2OC2OC(CO)C(OC)C(O)C2OCCO)OC1CO

InChI

InChI=1S/C29H52O21/c1-10-15(34)16(35)24(13(8-33)45-10)49-28-20(39)18(37)25(50-29-26(43-5-4-30)21(40)23(42-3)12(7-32)47-29)14(48-28)9-44-27-19(38)17(36)22(41-2)11(6-31)46-27/h10-40H,4-9H2,1-3H3

Property Name	Value
Molecular Formula	C29H52O21
Molecular Weight	736.3
AlogP	-7.35
Hydrogen Bond Acceptor	21.0
Hydrogen Bond Donor	11.0
Number of Rotational Bond	15.0
Polar Surface Area	314.83
Heavy Atoms	50.0

Property Name

Value

Molecular Formula

C29H52O21

Molecular Weight

736.3

AlogP

-7.35

Hydrogen Bond Acceptor

21.0

Hydrogen Bond Donor

11.0

Number of Rotational Bond

15.0

Polar Surface Area

314.83

Heavy Atoms

50.0

Resources	Reference
CAS NUMBER	9004-62-0
NORMAN SUSDAT
FDA SRS	T4V6TWG28D
PubChem	24846132
ChemSpider	21270039.0

Resources

Reference

CAS NUMBER

9004-62-0

NORMAN SUSDAT

FDA SRS

T4V6TWG28D

PubChem

24846132

ChemSpider

21270039.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

HYDROXYETHYL CELLULOSE

Structure

Physicochemical Descriptors

Cross References