EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00916738

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00916738


InChI Key	DDDGBXZGYPJRKI-UHFFFAOYSA-N
Smiles	O=C(C=1C=CC=C(OC=2C=CC=CC2)C1)C(O)C=3C=CC=C(OC=4C=CC=CC4)C3
InChI	InChI=1/C26H20O4/c27-25(19-9-7-15-23(17-19)29-21-11-3-1-4-12-21)26(28)20-10-8-16-24(18-20)30-22-13-5-2-6-14-22/h1-18,25,27H

InChI Key

DDDGBXZGYPJRKI-UHFFFAOYSA-N

Smiles

O=C(C=1C=CC=C(OC=2C=CC=CC2)C1)C(O)C=3C=CC=C(OC=4C=CC=CC4)C3

InChI

InChI=1/C26H20O4/c27-25(19-9-7-15-23(17-19)29-21-11-3-1-4-12-21)26(28)20-10-8-16-24(18-20)30-22-13-5-2-6-14-22/h1-18,25,27H

Property Name	Value
Molecular Formula	C26H20O4
Molecular Weight	396.14
AlogP	6.19
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	55.76
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C26H20O4

Molecular Weight

396.14

AlogP

6.19

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

55.76

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	93982-56-0
NORMAN SUSDAT
PubChem	3023213

Resources

Reference

CAS NUMBER

93982-56-0

NORMAN SUSDAT

PubChem

3023213

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2-HYDROXY-1,2-BIS(3-PHENOXYPHENYL)ETHAN-1-ONE

Structure

Physicochemical Descriptors

Cross References