EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	M5P8GQQ4RF
EPA CompTox	DTXSID70198882

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

M5P8GQQ4RF

EPA CompTox

DTXSID70198882


InChI Key	RQXAEHUFPQJLDD-UHFFFAOYSA-N
Smiles	CCOC(=O)c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1
InChI	InChI=1S/C23H22O4/c1-2-25-23(24)20-13-21(26-16-18-9-5-3-6-10-18)15-22(14-20)27-17-19-11-7-4-8-12-19/h3-15H,2,16-17H2,1H3

InChI Key

RQXAEHUFPQJLDD-UHFFFAOYSA-N

Smiles

CCOC(=O)c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1

InChI

InChI=1S/C23H22O4/c1-2-25-23(24)20-13-21(26-16-18-9-5-3-6-10-18)15-22(14-20)27-17-19-11-7-4-8-12-19/h3-15H,2,16-17H2,1H3

Property Name	Value
Molecular Formula	C23H22O4
Molecular Weight	362.15
AlogP	5.02
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	8.0
Polar Surface Area	44.76
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C23H22O4

Molecular Weight

362.15

AlogP

5.02

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

8.0

Polar Surface Area

44.76

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	50841-46-8
NORMAN SUSDAT
FDA SRS	M5P8GQQ4RF
PubChem	3016563
ChemSpider	2284494.0

Resources

Reference

CAS NUMBER

50841-46-8

NORMAN SUSDAT

FDA SRS

M5P8GQQ4RF

PubChem

3016563

ChemSpider

2284494.0

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

ETHYL 3,5-BIS(BENZYLOXY)BENZOATE

Structure

Physicochemical Descriptors

Cross References