EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	78A3PV5G74
EPA CompTox	DTXSID00241895

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

78A3PV5G74

EPA CompTox

DTXSID00241895


InChI Key	IRQJWIUKHLVISG-UHFFFAOYSA-N
Smiles	O=C1OCCC1(c1ccccc1)c1ccccc1
InChI	InChI=1S/C16H14O2/c17-15-16(11-12-18-15,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11-12H2

InChI Key

IRQJWIUKHLVISG-UHFFFAOYSA-N

Smiles

O=C1OCCC1(c1ccccc1)c1ccccc1

InChI

InChI=1S/C16H14O2/c17-15-16(11-12-18-15,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11-12H2

Property Name	Value
Molecular Formula	C16H14O2
Molecular Weight	238.1
AlogP	2.92
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	26.3
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C16H14O2

Molecular Weight

238.1

AlogP

2.92

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

26.3

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	956-89-8
NORMAN SUSDAT
FDA SRS	78A3PV5G74
PubChem	70393
ChemSpider	63572.0

Resources

Reference

CAS NUMBER

956-89-8

NORMAN SUSDAT

FDA SRS

78A3PV5G74

PubChem

70393

ChemSpider

63572.0

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

3,3-DIPHENYLDIHYDROFURAN-2(3H)-ONE

Structure

Physicochemical Descriptors

Cross References