EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XKD5F4V2U9
EPA CompTox	DTXSID60240728

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XKD5F4V2U9

EPA CompTox

DTXSID60240728


InChI Key	FKHMCEUDQOCNQU-UHFFFAOYSA-N
Smiles	COc1c(O)ccc(c1)C(Oc1ccccc1)Oc1ccccc1
InChI	InChI=1S/C20H18O4/c1-22-19-14-15(12-13-18(19)21)20(23-16-8-4-2-5-9-16)24-17-10-6-3-7-11-17/h2-14,20-21H,1H3

InChI Key

FKHMCEUDQOCNQU-UHFFFAOYSA-N

Smiles

COc1c(O)ccc(c1)C(Oc1ccccc1)Oc1ccccc1

InChI

InChI=1S/C20H18O4/c1-22-19-14-15(12-13-18(19)21)20(23-16-8-4-2-5-9-16)24-17-10-6-3-7-11-17/h2-14,20-21H,1H3

Property Name	Value
Molecular Formula	C20H18O4
Molecular Weight	322.12
AlogP	4.56
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	47.92
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C20H18O4

Molecular Weight

322.12

AlogP

4.56

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

47.92

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	94134-78-8
NORMAN SUSDAT
FDA SRS	XKD5F4V2U9
PubChem	3023692
ChemSpider	2289805.0

Resources

Reference

CAS NUMBER

94134-78-8

NORMAN SUSDAT

FDA SRS

XKD5F4V2U9

PubChem

3023692

ChemSpider

2289805.0

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

4-(DIPHENOXYMETHYL)-2-METHOXYPHENOL

Structure

Physicochemical Descriptors

Cross References