EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	FF6D6R3C6V
EPA CompTox	DTXSID80151660

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

FF6D6R3C6V

EPA CompTox

DTXSID80151660


InChI Key	BWTZODIETZQWSD-UHFFFAOYSA-N
Smiles	CCOCCOCCOC(=O)c1ccccc1C(=O)OCCOCCOCC
InChI	InChI=1S/C20H30O8/c1-3-23-9-11-25-13-15-27-19(21)17-7-5-6-8-18(17)20(22)28-16-14-26-12-10-24-4-2/h5-8H,3-4,9-16H2,1-2H3

InChI Key

BWTZODIETZQWSD-UHFFFAOYSA-N

Smiles

CCOCCOCCOC(=O)c1ccccc1C(=O)OCCOCCOCC

InChI

InChI=1S/C20H30O8/c1-3-23-9-11-25-13-15-27-19(21)17-7-5-6-8-18(17)20(22)28-16-14-26-12-10-24-4-2/h5-8H,3-4,9-16H2,1-2H3

Property Name	Value
Molecular Formula	C20H30O8
Molecular Weight	398.19
AlogP	2.11
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	16.0
Polar Surface Area	89.52
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C20H30O8

Molecular Weight

398.19

AlogP

2.11

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

16.0

Polar Surface Area

89.52

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	117-85-1
NORMAN SUSDAT
FDA SRS	FF6D6R3C6V
PubChem	67031
ChemSpider	60383.0

Resources

Reference

CAS NUMBER

117-85-1

NORMAN SUSDAT

FDA SRS

FF6D6R3C6V

PubChem

67031

ChemSpider

60383.0

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

BIS(2-(2-ETHOXYETHOXY)ETHYL) PHTHALATE

Structure

Physicochemical Descriptors

Cross References