EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID5068237

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID5068237


InChI Key	SJIDAAGFCNIAJP-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C
InChI	InChI=1S/C26H52O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-26(27)28-24-21-18-19-22-25(2)3/h25H,4-24H2,1-3H3

InChI Key

SJIDAAGFCNIAJP-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C

InChI

InChI=1S/C26H52O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-26(27)28-24-21-18-19-22-25(2)3/h25H,4-24H2,1-3H3

Property Name	Value
Molecular Formula	C26H52O2
Molecular Weight	396.4
AlogP	9.01
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	22.0
Polar Surface Area	26.3
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C26H52O2

Molecular Weight

396.4

AlogP

9.01

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

22.0

Polar Surface Area

26.3

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	40550-16-1
NORMAN SUSDAT
PubChem	162416
ChemSpider	142605.0

Resources

Reference

CAS NUMBER

40550-16-1

NORMAN SUSDAT

PubChem

162416

ChemSpider

142605.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

OCTADECANOIC ACID, ISOOCTYL ESTER

Structure

Physicochemical Descriptors

Cross References