EcoDrugPlus


Molecule Category	Free-form
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Molecule Category

Free-form

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


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

InChI Key

AFWCKRHBPOTWKN-UHFFFAOYSA-N

Smiles

CCCC(=O)OCC(C)COC(=O)CCC

InChI

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

Property Name	Value
Molecular Formula	C12H22O4
Molecular Weight	230.3
AlogP	2.62
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	10.0
Polar Surface Area	52.6
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H22O4

Molecular Weight

230.3

AlogP

2.62

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

10.0

Polar Surface Area

52.6

Heavy Atoms

16.0

Resources	Reference
ChEMBL	CHEMBL2268848
PubChem	23181981
SureChEMBL	SCHEMBL9756867

Resources

Reference

ChEMBL

CHEMBL2268848

PubChem

23181981

SureChEMBL

SCHEMBL9756867

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, 23^rd March 2026

2-METHYL-PROPANE-1,3-DIBUTANOATE

Structure

Physicochemical Descriptors

Cross References