EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	J0AWO8U67S
EPA CompTox	DTXSID0067501

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

J0AWO8U67S

EPA CompTox

DTXSID0067501


InChI Key	QICHMCRJUKQZRE-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCC
InChI	InChI=1S/C26H52O2/c1-3-5-7-9-11-12-13-14-15-16-17-19-21-23-25-28-26(27)24-22-20-18-10-8-6-4-2/h3-25H2,1-2H3

InChI Key

QICHMCRJUKQZRE-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCC

InChI

InChI=1S/C26H52O2/c1-3-5-7-9-11-12-13-14-15-16-17-19-21-23-25-28-26(27)24-22-20-18-10-8-6-4-2/h3-25H2,1-2H3

Property Name	Value
Molecular Formula	C26H52O2
Molecular Weight	396.4
AlogP	9.15
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	23.0
Polar Surface Area	26.3
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C26H52O2

Molecular Weight

396.4

AlogP

9.15

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

23.0

Polar Surface Area

26.3

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	29710-34-7
NORMAN SUSDAT
FDA SRS	J0AWO8U67S
PubChem	122463
ChemSpider	109189.0

Resources

Reference

CAS NUMBER

29710-34-7

NORMAN SUSDAT

FDA SRS

J0AWO8U67S

PubChem

122463

ChemSpider

109189.0

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

DECANOIC ACID, HEXADECYL ESTER

Structure

Physicochemical Descriptors

Cross References