EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	C94QZ6RX3B
EPA CompTox	DTXSID40176819

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

C94QZ6RX3B

EPA CompTox

DTXSID40176819


InChI Key	CMEWGTYCQMDKHR-UHFFFAOYSA-N
Smiles	O=C1OCC(=C1)Nc1ccccc1
InChI	InChI=1S/C10H9NO2/c12-10-6-9(7-13-10)11-8-4-2-1-3-5-8/h1-6,11H,7H2

InChI Key

CMEWGTYCQMDKHR-UHFFFAOYSA-N

Smiles

O=C1OCC(=C1)Nc1ccccc1

InChI

InChI=1S/C10H9NO2/c12-10-6-9(7-13-10)11-8-4-2-1-3-5-8/h1-6,11H,7H2

Property Name	Value
Molecular Formula	C10H9N1O2
Molecular Weight	175.06
AlogP	1.54
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	38.33
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C10H9N1O2

Molecular Weight

175.06

AlogP

1.54

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

38.33

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	22273-65-0
NORMAN SUSDAT
FDA SRS	C94QZ6RX3B
PubChem	89645
ChemSpider	80910.0

Resources

Reference

CAS NUMBER

22273-65-0

NORMAN SUSDAT

FDA SRS

C94QZ6RX3B

PubChem

89645

ChemSpider

80910.0

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-ANILINOFURAN-2(5H)-ONE

Structure

Physicochemical Descriptors

Cross References