EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID30974280

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID30974280


InChI Key	WXPKAFIGBNLGNT-UHFFFAOYSA-N
Smiles	COC1=C2C=CC(=O)C(=C2NC3=C1C=CO3)OC
InChI	InChI=1S/C13H11NO4/c1-16-11-7-3-4-9(15)12(17-2)10(7)14-13-8(11)5-6-18-13/h3-6,14H,1-2H3

InChI Key

WXPKAFIGBNLGNT-UHFFFAOYSA-N

Smiles

COC1=C2C=CC(=O)C(=C2NC3=C1C=CO3)OC

InChI

InChI=1S/C13H11NO4/c1-16-11-7-3-4-9(15)12(17-2)10(7)14-13-8(11)5-6-18-13/h3-6,14H,1-2H3

Property Name	Value
Molecular Formula	C13H11NO4
Molecular Weight	245.07
AlogP	2.24
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	64.46
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C13H11NO4

Molecular Weight

245.07

AlogP

2.24

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

64.46

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	5876-17-5
NORMAN SUSDAT
PubChem	5281846
ChemSpider	10254899.0

Resources

Reference

CAS NUMBER

5876-17-5

NORMAN SUSDAT

PubChem

5281846

ChemSpider

10254899.0

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...

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Last update: Monday, 3 November 2025

4,8-DIMETHOXYFURO[2,3-B]QUINOLIN-7(9H)-ONE

Structure

Physicochemical Descriptors

Cross References