EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	OWT3WGI62I
EPA CompTox	DTXSID80861696

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

OWT3WGI62I

EPA CompTox

DTXSID80861696


InChI Key	JEYLQCXBYFQJRO-UHFFFAOYSA-N
Smiles	O=C(OCCOCCOCCOC(=O)C(CC)CC)C(CC)CC
InChI	InChI=1/C18H34O6/c1-5-15(6-2)17(19)23-13-11-21-9-10-22-12-14-24-18(20)16(7-3)8-4/h15-16H,5-14H2,1-4H3

InChI Key

JEYLQCXBYFQJRO-UHFFFAOYSA-N

Smiles

O=C(OCCOCCOCCOC(=O)C(CC)CC)C(CC)CC

InChI

InChI=1/C18H34O6/c1-5-15(6-2)17(19)23-13-11-21-9-10-22-12-14-24-18(20)16(7-3)8-4/h15-16H,5-14H2,1-4H3

Property Name	Value
Molecular Formula	C18H34O6
Molecular Weight	346.24
AlogP	2.98
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	15.0
Polar Surface Area	71.06
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C18H34O6

Molecular Weight

346.24

AlogP

2.98

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

15.0

Polar Surface Area

71.06

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	95-08-9
NORMAN SUSDAT
FDA SRS	OWT3WGI62I
PubChem	7217

Resources

Reference

CAS NUMBER

95-08-9

NORMAN SUSDAT

FDA SRS

OWT3WGI62I

PubChem

7217

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

2,2'-ETHYLENEDIOXYDIETHYL BIS(2-ETHYLBUTYRATE)

Structure

Physicochemical Descriptors

Cross References