EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6D6PR2AWV8
EPA CompTox	DTXSID50237864

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6D6PR2AWV8

EPA CompTox

DTXSID50237864


InChI Key	GCRTUVFYDATJEY-UHFFFAOYSA-N
Smiles	CC(C)OC(=O)CCCCCCCCCC(=O)OC(C)C
InChI	InChI=1S/C17H32O4/c1-14(2)20-16(18)12-10-8-6-5-7-9-11-13-17(19)21-15(3)4/h14-15H,5-13H2,1-4H3

InChI Key

GCRTUVFYDATJEY-UHFFFAOYSA-N

Smiles

CC(C)OC(=O)CCCCCCCCCC(=O)OC(C)C

InChI

InChI=1S/C17H32O4/c1-14(2)20-16(18)12-10-8-6-5-7-9-11-13-17(19)21-15(3)4/h14-15H,5-13H2,1-4H3

Property Name	Value
Molecular Formula	C17H32O4
Molecular Weight	300.23
AlogP	4.4
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	12.0
Polar Surface Area	52.6
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C17H32O4

Molecular Weight

300.23

AlogP

4.4

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

12.0

Polar Surface Area

52.6

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	89705-67-9
NORMAN SUSDAT
FDA SRS	6D6PR2AWV8
PubChem	3021541
ChemSpider	21165339.0

Resources

Reference

CAS NUMBER

89705-67-9

NORMAN SUSDAT

FDA SRS

6D6PR2AWV8

PubChem

3021541

ChemSpider

21165339.0

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

DIISOPROPYL UNDECANEDIOATE

Structure

Physicochemical Descriptors

Cross References