EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	FW63LJ5KQ3
EPA CompTox	DTXSID8066420

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

FW63LJ5KQ3

EPA CompTox

DTXSID8066420


InChI Key	KAKCWCBEABKVPK-UHFFFAOYSA-N
Smiles	CCCCCCCCCOC(=O)CCCCCCCC(=O)OCCCCCCCCC
InChI	InChI=1S/C27H52O4/c1-3-5-7-9-11-16-20-24-30-26(28)22-18-14-13-15-19-23-27(29)31-25-21-17-12-10-8-6-4-2/h3-25H2,1-2H3

InChI Key

KAKCWCBEABKVPK-UHFFFAOYSA-N

Smiles

CCCCCCCCCOC(=O)CCCCCCCC(=O)OCCCCCCCCC

InChI

InChI=1S/C27H52O4/c1-3-5-7-9-11-16-20-24-30-26(28)22-18-14-13-15-19-23-27(29)31-25-21-17-12-10-8-6-4-2/h3-25H2,1-2H3

Property Name	Value
Molecular Formula	C27H52O4
Molecular Weight	440.39
AlogP	8.3
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	24.0
Polar Surface Area	52.6
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C27H52O4

Molecular Weight

440.39

AlogP

8.3

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

24.0

Polar Surface Area

52.6

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	18803-78-6
NORMAN SUSDAT
FDA SRS	FW63LJ5KQ3
PubChem	87805
ChemSpider	79216.0

Resources

Reference

CAS NUMBER

18803-78-6

NORMAN SUSDAT

FDA SRS

FW63LJ5KQ3

PubChem

87805

ChemSpider

79216.0

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

NONANEDIOIC ACID, DINONYL ESTER

Structure

Physicochemical Descriptors

Cross References