EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TAT2C3L4EG
EPA CompTox	DTXSID60188656

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TAT2C3L4EG

EPA CompTox

DTXSID60188656


InChI Key	HQVKPLUNUVUKBI-UHFFFAOYSA-N
Smiles	COc1ccc(cc1)C1=CC(=O)OC1
InChI	InChI=1S/C11H10O3/c1-13-10-4-2-8(3-5-10)9-6-11(12)14-7-9/h2-6H,7H2,1H3

InChI Key

HQVKPLUNUVUKBI-UHFFFAOYSA-N

Smiles

COc1ccc(cc1)C1=CC(=O)OC1

InChI

InChI=1S/C11H10O3/c1-13-10-4-2-8(3-5-10)9-6-11(12)14-7-9/h2-6H,7H2,1H3

Property Name	Value
Molecular Formula	C11H10O3
Molecular Weight	190.06
AlogP	1.64
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	35.53
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C11H10O3

Molecular Weight

190.06

AlogP

1.64

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

35.53

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	3516-65-2
NORMAN SUSDAT
FDA SRS	TAT2C3L4EG
PubChem	77051
ChemSpider	69497.0

Resources

Reference

CAS NUMBER

3516-65-2

NORMAN SUSDAT

FDA SRS

TAT2C3L4EG

PubChem

77051

ChemSpider

69497.0

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-(4-METHOXYPHENYL)FURAN-2(5H)-ONE

Structure

Physicochemical Descriptors

Cross References