EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	TAR7K85GV9
EPA CompTox	DTXSID00176759

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

TAR7K85GV9

EPA CompTox

DTXSID00176759


InChI Key	ALLQMEDAYDKMIO-UHFFFAOYSA-N
Smiles	COC1=CC2=C(C=C1)N=C1OC=CC1=C2OC
InChI	InChI=1S/C13H11NO3/c1-15-8-3-4-11-10(7-8)12(16-2)9-5-6-17-13(9)14-11/h3-7H,1-2H3

InChI Key

ALLQMEDAYDKMIO-UHFFFAOYSA-N

Smiles

COC1=CC2=C(C=C1)N=C1OC=CC1=C2OC

InChI

InChI=1S/C13H11NO3/c1-15-8-3-4-11-10(7-8)12(16-2)9-5-6-17-13(9)14-11/h3-7H,1-2H3

Property Name	Value
Molecular Formula	C13H11NO3
Molecular Weight	229.07
AlogP	3.0
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	44.49
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C13H11NO3

Molecular Weight

229.07

AlogP

3.0

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

44.49

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	2221-41-2
NORMAN SUSDAT
FDA SRS	TAR7K85GV9
PubChem	159650
ChemSpider	140372.0

Resources

Reference

CAS NUMBER

2221-41-2

NORMAN SUSDAT

FDA SRS

TAR7K85GV9

PubChem

159650

ChemSpider

140372.0

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

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Structure

Physicochemical Descriptors

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