EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ULV0C76D5H
EPA CompTox	DTXSID90913973

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ULV0C76D5H

EPA CompTox

DTXSID90913973


InChI Key	IFWQSSUUCVSCSK-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCCCCCCCC(O)CO
InChI	InChI=1S/C26H54O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26(28)25-27/h26-28H,2-25H2,1H3

InChI Key

IFWQSSUUCVSCSK-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCCCCCCCC(O)CO

InChI

InChI=1S/C26H54O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26(28)25-27/h26-28H,2-25H2,1H3

Property Name	Value
Molecular Formula	C26H54O2
Molecular Weight	398.41
AlogP	8.33
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	24.0
Polar Surface Area	40.46
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C26H54O2

Molecular Weight

398.41

AlogP

8.33

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

24.0

Polar Surface Area

40.46

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	97338-12-0
NORMAN SUSDAT
FDA SRS	ULV0C76D5H
PubChem	3024830
ChemSpider	2290667.0

Resources

Reference

CAS NUMBER

97338-12-0

NORMAN SUSDAT

FDA SRS

ULV0C76D5H

PubChem

3024830

ChemSpider

2290667.0

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

HEXACOSYL GLYCOL

Structure

Physicochemical Descriptors

Cross References