EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	I26WN49JJO
EPA CompTox	DTXSID8063915

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

I26WN49JJO

EPA CompTox

DTXSID8063915


InChI Key	SJMKHCGKNIXLKH-UHFFFAOYSA-N
Smiles	CC(C)OC(=O)CCCCCCCCC=C
InChI	InChI=1S/C14H26O2/c1-4-5-6-7-8-9-10-11-12-14(15)16-13(2)3/h4,13H,1,5-12H2,2-3H3

InChI Key

SJMKHCGKNIXLKH-UHFFFAOYSA-N

Smiles

CC(C)OC(=O)CCCCCCCCC=C

InChI

InChI=1S/C14H26O2/c1-4-5-6-7-8-9-10-11-12-14(15)16-13(2)3/h4,13H,1,5-12H2,2-3H3

Property Name	Value
Molecular Formula	C14H26O2
Molecular Weight	226.19
AlogP	4.24
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	10.0
Polar Surface Area	26.3
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C14H26O2

Molecular Weight

226.19

AlogP

4.24

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

10.0

Polar Surface Area

26.3

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	5459-98-3
NORMAN SUSDAT
FDA SRS	I26WN49JJO
PubChem	79578
ChemSpider	71886.0

Resources

Reference

CAS NUMBER

5459-98-3

NORMAN SUSDAT

FDA SRS

I26WN49JJO

PubChem

79578

ChemSpider

71886.0

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

10-UNDECENOIC ACID, 1-METHYLETHYL ESTER

Structure

Physicochemical Descriptors

Cross References