EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	MG4BE4A6U9
EPA CompTox	DTXSID30174061

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

MG4BE4A6U9

EPA CompTox

DTXSID30174061


InChI Key	FDXIVRQIMPXJGE-UHFFFAOYSA-N
Smiles	Oc1ccccc1C(=O)OCCOC(=O)c1c(O)cccc1
InChI	InChI=1S/C16H14O6/c17-13-7-3-1-5-11(13)15(19)21-9-10-22-16(20)12-6-2-4-8-14(12)18/h1-8,17-18H,9-10H2

InChI Key

FDXIVRQIMPXJGE-UHFFFAOYSA-N

Smiles

Oc1ccccc1C(=O)OCCOC(=O)c1c(O)cccc1

InChI

InChI=1S/C16H14O6/c17-13-7-3-1-5-11(13)15(19)21-9-10-22-16(20)12-6-2-4-8-14(12)18/h1-8,17-18H,9-10H2

Property Name	Value
Molecular Formula	C16H14O6
Molecular Weight	302.08
AlogP	2.11
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	93.06
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C16H14O6

Molecular Weight

302.08

AlogP

2.11

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

93.06

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	20210-97-3
NORMAN SUSDAT
FDA SRS	MG4BE4A6U9
PubChem	88413
ChemSpider	35013.0

Resources

Reference

CAS NUMBER

20210-97-3

NORMAN SUSDAT

FDA SRS

MG4BE4A6U9

PubChem

88413

ChemSpider

35013.0

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

ETHYLENE DISALICYLATE

Structure

Physicochemical Descriptors

Cross References