EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2Z9BTV2J5Z
EPA CompTox	DTXSID50209460

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2Z9BTV2J5Z

EPA CompTox

DTXSID50209460


InChI Key	OQFYXOBMUBGANU-UHFFFAOYSA-N
Smiles	CCCCCC(C(=O)OCC)C(=O)OCC
InChI	InChI=1S/C12H22O4/c1-4-7-8-9-10(11(13)15-5-2)12(14)16-6-3/h10H,4-9H2,1-3H3

InChI Key

OQFYXOBMUBGANU-UHFFFAOYSA-N

Smiles

CCCCCC(C(=O)OCC)C(=O)OCC

InChI

InChI=1S/C12H22O4/c1-4-7-8-9-10(11(13)15-5-2)12(14)16-6-3/h10H,4-9H2,1-3H3

Property Name	Value
Molecular Formula	C12H22O4
Molecular Weight	230.15
AlogP	2.31
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	8.0
Polar Surface Area	52.6
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H22O4

Molecular Weight

230.15

AlogP

2.31

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

8.0

Polar Surface Area

52.6

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	6065-59-4
NORMAN SUSDAT
FDA SRS	2Z9BTV2J5Z
PubChem	80167
ChemSpider	72413.0

Resources

Reference

CAS NUMBER

6065-59-4

NORMAN SUSDAT

FDA SRS

2Z9BTV2J5Z

PubChem

80167

ChemSpider

72413.0

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

DIETHYL PENTYLMALONATE

Structure

Physicochemical Descriptors

Cross References