EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID1073103

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID1073103


InChI Key	KZYBDOUJLUPBEH-UHFFFAOYSA-N
Smiles	C=COCCCCOC(=O)c1cccc(c1)C(=O)OCCCCOC=C
InChI	InChI=1S/C20H26O6/c1-3-23-12-5-7-14-25-19(21)17-10-9-11-18(16-17)20(22)26-15-8-6-13-24-4-2/h3-4,9-11,16H,1-2,5-8,12-15H2

InChI Key

KZYBDOUJLUPBEH-UHFFFAOYSA-N

Smiles

C=COCCCCOC(=O)c1cccc(c1)C(=O)OCCCCOC=C

InChI

InChI=1S/C20H26O6/c1-3-23-12-5-7-14-25-19(21)17-10-9-11-18(16-17)20(22)26-15-8-6-13-24-4-2/h3-4,9-11,16H,1-2,5-8,12-15H2

Property Name	Value
Molecular Formula	C20H26O6
Molecular Weight	362.17
AlogP	3.88
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	14.0
Polar Surface Area	71.06
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C20H26O6

Molecular Weight

362.17

AlogP

3.88

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

14.0

Polar Surface Area

71.06

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	130066-57-8
NORMAN SUSDAT
PubChem	86390
ChemSpider	77908.0

Resources

Reference

CAS NUMBER

130066-57-8

NORMAN SUSDAT

PubChem

86390

ChemSpider

77908.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1,3-BENZENEDICARBOXYLIC ACID, BIS[4-(ETHENYLOXY)BUTYL] ESTER

Structure

Physicochemical Descriptors

Cross References