EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WZ4A7755HE
EPA CompTox	DTXSID90198682

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WZ4A7755HE

EPA CompTox

DTXSID90198682


InChI Key	KJRRQERTCPYNMS-UHFFFAOYSA-N
Smiles	CCCCCCCCCCC(=O)OC(C)C
InChI	InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-11-12-14(15)16-13(2)3/h13H,4-12H2,1-3H3

InChI Key

KJRRQERTCPYNMS-UHFFFAOYSA-N

Smiles

CCCCCCCCCCC(=O)OC(C)C

InChI

InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-11-12-14(15)16-13(2)3/h13H,4-12H2,1-3H3

Property Name	Value
Molecular Formula	C14H28O2
Molecular Weight	228.21
AlogP	4.47
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

C14H28O2

Molecular Weight

228.21

AlogP

4.47

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

10.0

Polar Surface Area

26.3

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	50638-98-7
NORMAN SUSDAT
FDA SRS	WZ4A7755HE
PubChem	3016538
ChemSpider	2284472.0

Resources

Reference

CAS NUMBER

50638-98-7

NORMAN SUSDAT

FDA SRS

WZ4A7755HE

PubChem

3016538

ChemSpider

2284472.0

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

ISOPROPYL UNDECANOATE

Structure

Physicochemical Descriptors

Cross References