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	ZLBRIKBFTAESRO-UHFFFAOYSA-N
Smiles	CCCCC(=O)OCCOCCOCCOC(=O)CCCC
InChI	InChI=1S/C16H30O6/c1-3-5-7-15(17)21-13-11-19-9-10-20-12-14-22-16(18)8-6-4-2/h3-14H2,1-2H3

InChI Key

ZLBRIKBFTAESRO-UHFFFAOYSA-N

Smiles

CCCCC(=O)OCCOCCOCCOC(=O)CCCC

InChI

InChI=1S/C16H30O6/c1-3-5-7-15(17)21-13-11-19-9-10-20-12-14-22-16(18)8-6-4-2/h3-14H2,1-2H3

Property Name	Value
Molecular Formula	C16H30O6
Molecular Weight	318.41
AlogP	2.76
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	17.0
Polar Surface Area	71.06
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C16H30O6

Molecular Weight

318.41

AlogP

2.76

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

17.0

Polar Surface Area

71.06

Heavy Atoms

22.0

Resources	Reference
ChEMBL	CHEMBL2268570
PubChem	19757444
SureChEMBL	SCHEMBL812760

Resources

Reference

ChEMBL

CHEMBL2268570

PubChem

19757444

SureChEMBL

SCHEMBL812760

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

TRIETHYLENE GLYCOL DIPENTANOATE

Structure

Physicochemical Descriptors

Cross References