EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	9EVC5B2RPS
EPA CompTox	DTXSID50175439

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

9EVC5B2RPS

EPA CompTox

DTXSID50175439


InChI Key	DFQOXFIPAAMFAU-UHFFFAOYSA-O
Smiles	OC1=CC2=C3C(=C1)C1=CC4=C(OCO4)C=C1C=[N+]3CC2
InChI	InChI=1S/C16H11NO3/c18-11-3-9-1-2-17-7-10-4-14-15(20-8-19-14)6-12(10)13(5-11)16(9)17/h3-7H,1-2,8H2/p+1

InChI Key

DFQOXFIPAAMFAU-UHFFFAOYSA-O

Smiles

OC1=CC2=C3C(=C1)C1=CC4=C(OCO4)C=C1C=[N+]3CC2

InChI

InChI=1S/C16H11NO3/c18-11-3-9-1-2-17-7-10-4-14-15(20-8-19-14)6-12(10)13(5-11)16(9)17/h3-7H,1-2,8H2/p+1

Property Name	Value
Molecular Formula	C16H12NO3
Molecular Weight	266.08
AlogP	2.27
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Polar Surface Area	42.57
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C16H12NO3

Molecular Weight

266.08

AlogP

2.27

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Polar Surface Area

42.57

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	2121-12-2
NORMAN SUSDAT
FDA SRS	9EVC5B2RPS
PubChem	159646
ChemSpider	140368.0

Resources

Reference

CAS NUMBER

2121-12-2

NORMAN SUSDAT

FDA SRS

9EVC5B2RPS

PubChem

159646

ChemSpider

140368.0

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

UNGEREMINE

Structure

Physicochemical Descriptors

Cross References