EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	E6VN3E53NE
EPA CompTox	DTXSID00208281

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

E6VN3E53NE

EPA CompTox

DTXSID00208281


InChI Key	OPFFBDXXUZAUAK-UHFFFAOYSA-N
Smiles	CCCCC(CC)(C(=O)OCC)C(=O)OCC
InChI	InChI=1S/C13H24O4/c1-5-9-10-13(6-2,11(14)16-7-3)12(15)17-8-4/h5-10H2,1-4H3

InChI Key

OPFFBDXXUZAUAK-UHFFFAOYSA-N

Smiles

CCCCC(CC)(C(=O)OCC)C(=O)OCC

InChI

InChI=1S/C13H24O4/c1-5-9-10-13(6-2,11(14)16-7-3)12(15)17-8-4/h5-10H2,1-4H3

Property Name	Value
Molecular Formula	C13H24O4
Molecular Weight	244.17
AlogP	2.7
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	8.0
Polar Surface Area	52.6
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C13H24O4

Molecular Weight

244.17

AlogP

2.7

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

8.0

Polar Surface Area

52.6

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	596-76-9
NORMAN SUSDAT
FDA SRS	E6VN3E53NE
PubChem	69001
ChemSpider	62223.0

Resources

Reference

CAS NUMBER

596-76-9

NORMAN SUSDAT

FDA SRS

E6VN3E53NE

PubChem

69001

ChemSpider

62223.0

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 BUTYLETHYLMALONATE

Structure

Physicochemical Descriptors

Cross References