EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID801021051

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID801021051


InChI Key	UYQJCPNSAVWAFU-ZEUIETHYSA-N
Smiles	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChI	InChI=1S/C24H42O21/c25-1-6(30)11(32)19(7(31)2-26)43-23-17(38)14(35)21(9(4-28)41-23)45-24-18(39)15(36)20(10(5-29)42-24)44-22-16(37)13(34)12(33)8(3-27)40-22/h1,6-24,26-39H,2-5H2/t6-,7+,8+,9+,10+,11+,12+,13-,14+,15+,16+,17+,18+,19+,20+,21+,22-,23-,24-/m0/s1

InChI Key

UYQJCPNSAVWAFU-ZEUIETHYSA-N

Smiles

OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

InChI

InChI=1S/C24H42O21/c25-1-6(30)11(32)19(7(31)2-26)43-23-17(38)14(35)21(9(4-28)41-23)45-24-18(39)15(36)20(10(5-29)42-24)44-22-16(37)13(34)12(33)8(3-27)40-22/h1,6-24,26-39H,2-5H2/t6-,7+,8+,9+,10+,11+,12+,13-,14+,15+,16+,17+,18+,19+,20+,21+,22-,23-,24-/m0/s1

Property Name	Value
Molecular Formula	C24H42O21
Molecular Weight	666.22
AlogP	-9.91
Hydrogen Bond Acceptor	21.0
Hydrogen Bond Donor	14.0
Number of Rotational Bond	14.0
Polar Surface Area	355.67
Heavy Atoms	45.0

Property Name

Value

Molecular Formula

C24H42O21

Molecular Weight

666.22

AlogP

-9.91

Hydrogen Bond Acceptor

21.0

Hydrogen Bond Donor

14.0

Number of Rotational Bond

14.0

Polar Surface Area

355.67

Heavy Atoms

45.0

Resources	Reference
CAS NUMBER	38819-01-1
NORMAN SUSDAT
PubChem	170125
ChemSpider	148760.0

Resources

Reference

CAS NUMBER

38819-01-1

NORMAN SUSDAT

PubChem

170125

ChemSpider

148760.0

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

CELLOTETRAOSE

Structure

Physicochemical Descriptors

Cross References