EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	F2R27VKV3U
EPA CompTox	DTXSID70211161

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

F2R27VKV3U

EPA CompTox

DTXSID70211161


InChI Key	DYULYMCXVSRUPB-UHFFFAOYSA-N
Smiles	C(Oc1ccc(OCc2ccccc2)cc1)c1ccccc1
InChI	InChI=1S/C20H18O2/c1-3-7-17(8-4-1)15-21-19-11-13-20(14-12-19)22-16-18-9-5-2-6-10-18/h1-14H,15-16H2

InChI Key

DYULYMCXVSRUPB-UHFFFAOYSA-N

Smiles

C(Oc1ccc(OCc2ccccc2)cc1)c1ccccc1

InChI

InChI=1S/C20H18O2/c1-3-7-17(8-4-1)15-21-19-11-13-20(14-12-19)22-16-18-9-5-2-6-10-18/h1-14H,15-16H2

Property Name	Value
Molecular Formula	C20H18O2
Molecular Weight	290.13
AlogP	4.84
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	18.46
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C20H18O2

Molecular Weight

290.13

AlogP

4.84

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

18.46

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	621-91-0
NORMAN SUSDAT
FDA SRS	F2R27VKV3U
PubChem	69315
ChemSpider	62525.0

Resources

Reference

CAS NUMBER

621-91-0

NORMAN SUSDAT

FDA SRS

F2R27VKV3U

PubChem

69315

ChemSpider

62525.0

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

1,4-DIBENZYLOXYBENZENE

Structure

Physicochemical Descriptors

Cross References