EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	A6DJ7GXA5B
EPA CompTox	DTXSID70238313

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

A6DJ7GXA5B

EPA CompTox

DTXSID70238313


InChI Key	GTUPSBQDBMSQTH-UHFFFAOYSA-N
Smiles	O=c1oc2c(cc1)cc(OCc1ccccc1)c(OCc1ccccc1)c2
InChI	InChI=1S/C23H18O4/c24-23-12-11-19-13-21(25-15-17-7-3-1-4-8-17)22(14-20(19)27-23)26-16-18-9-5-2-6-10-18/h1-14H,15-16H2

InChI Key

GTUPSBQDBMSQTH-UHFFFAOYSA-N

Smiles

O=c1oc2c(cc1)cc(OCc1ccccc1)c(OCc1ccccc1)c2

InChI

InChI=1S/C23H18O4/c24-23-12-11-19-13-21(25-15-17-7-3-1-4-8-17)22(14-20(19)27-23)26-16-18-9-5-2-6-10-18/h1-14H,15-16H2

Property Name	Value
Molecular Formula	C23H18O4
Molecular Weight	358.12
AlogP	4.95
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	48.67
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C23H18O4

Molecular Weight

358.12

AlogP

4.95

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

48.67

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	909-84-2
NORMAN SUSDAT
FDA SRS	A6DJ7GXA5B
PubChem	70184
ChemSpider	63370.0

Resources

Reference

CAS NUMBER

909-84-2

NORMAN SUSDAT

FDA SRS

A6DJ7GXA5B

PubChem

70184

ChemSpider

63370.0

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

ESCULETIN DIBENZYLETHER

Structure

Physicochemical Descriptors

Cross References