EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00951321

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00951321


InChI Key	LMWSYYYSTNEUFR-UHFFFAOYSA-N
Smiles	OC1=CC=CC(=C1CCCCCCCCCC)CCCCCCCCCC
InChI	InChI=1/C26H46O/c1-3-5-7-9-11-13-15-17-20-24-21-19-23-26(27)25(24)22-18-16-14-12-10-8-6-4-2/h19,21,23,27H,3-18,20,22H2,1-2H3

InChI Key

LMWSYYYSTNEUFR-UHFFFAOYSA-N

Smiles

OC1=CC=CC(=C1CCCCCCCCCC)CCCCCCCCCC

InChI

InChI=1/C26H46O/c1-3-5-7-9-11-13-15-17-20-24-21-19-23-26(27)25(24)22-18-16-14-12-10-8-6-4-2/h19,21,23,27H,3-18,20,22H2,1-2H3

Property Name	Value
Molecular Formula	C26H46O
Molecular Weight	374.35
AlogP	8.76
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	18.0
Polar Surface Area	20.23
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C26H46O

Molecular Weight

374.35

AlogP

8.76

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

18.0

Polar Surface Area

20.23

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	28652-10-0
NORMAN SUSDAT
PubChem	15162371

Resources

Reference

CAS NUMBER

28652-10-0

NORMAN SUSDAT

PubChem

15162371

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

DIDECYLPHENOL

Structure

Physicochemical Descriptors

Cross References