EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70202776

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70202776


InChI Key	RQCGBGXFSUFQCD-FHFTZODCSA-N
Smiles	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCCCCC
InChI	InChI=1S/C50H98O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-47(53)57-43-45(51)49(55)50(56)46(52)44-58-48(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h45-46,49-52,55-56H,3-44H2,1-2H3/t45-,46+,49-,50-/m1/s1

InChI Key

RQCGBGXFSUFQCD-FHFTZODCSA-N

Smiles

CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C50H98O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-47(53)57-43-45(51)49(55)50(56)46(52)44-58-48(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h45-46,49-52,55-56H,3-44H2,1-2H3/t45-,46+,49-,50-/m1/s1

Property Name	Value
Molecular Formula	C50H98O8
Molecular Weight	826.73
AlogP	13.16
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	47.0
Polar Surface Area	133.52
Heavy Atoms	58.0

Property Name

Value

Molecular Formula

C50H98O8

Molecular Weight

826.73

AlogP

13.16

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

47.0

Polar Surface Area

133.52

Heavy Atoms

58.0

Resources	Reference
CAS NUMBER	54390-81-7
NORMAN SUSDAT
PubChem	6452999
ChemSpider	4955396.0

Resources

Reference

CAS NUMBER

54390-81-7

NORMAN SUSDAT

PubChem

6452999

ChemSpider

4955396.0

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

D-GLUCITOL 1,6-DIDOCOSANOATE

Structure

Physicochemical Descriptors

Cross References