EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2FGD8BE3PZ
EPA CompTox	DTXSID5022142

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2FGD8BE3PZ

EPA CompTox

DTXSID5022142


InChI Key	VUPDHIIPAKIKAB-UHFFFAOYSA-N
Smiles	o1c(ccc1c1ccccc1)c1ccccc1
InChI	InChI=1S/C16H12O/c1-3-7-13(8-4-1)15-11-12-16(17-15)14-9-5-2-6-10-14/h1-12H

InChI Key

VUPDHIIPAKIKAB-UHFFFAOYSA-N

Smiles

o1c(ccc1c1ccccc1)c1ccccc1

InChI

InChI=1S/C16H12O/c1-3-7-13(8-4-1)15-11-12-16(17-15)14-9-5-2-6-10-14/h1-12H

Property Name	Value
Molecular Formula	C16H12O1
Molecular Weight	220.09
AlogP	4.61
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	13.14
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C16H12O1

Molecular Weight

220.09

AlogP

4.61

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

13.14

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	955-83-9
NORMAN SUSDAT
FDA SRS	2FGD8BE3PZ
PubChem	70387
ChemSpider	63567.0

Resources

Reference

CAS NUMBER

955-83-9

NORMAN SUSDAT

FDA SRS

2FGD8BE3PZ

PubChem

70387

ChemSpider

63567.0

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

2,5-DIPHENYLFURAN

Structure

Physicochemical Descriptors

Cross References