EcoDrugPlus


Molecule Category	Free-form
UNII	6SV296C6QI
EPA CompTox	DTXSID3022087
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Molecule Category

Free-form

UNII

EPA CompTox

DTXSID3022087

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	JDTMUJBWSGNMGR-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1ccc(Oc2ccccc2)cc1
InChI	InChI=1S/C12H9NO3/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-9H

InChI Key

JDTMUJBWSGNMGR-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1ccc(Oc2ccccc2)cc1

InChI

InChI=1S/C12H9NO3/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-9H

Property Name	Value
Molecular Formula	C12H9NO3
Molecular Weight	215.2
AlogP	3.28
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	55.05
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H9NO3

Molecular Weight

215.2

AlogP

3.28

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

55.05

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	620-88-2
ChEMBL	CHEMBL2270114
FDA SRS	6SV296C6QI
PubChem	12110
SureChEMBL	SCHEMBL457863

Resources

Reference

CAS NUMBER

ChEMBL

FDA SRS

PubChem

SureChEMBL

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

1-NITRO-4-PHENOXYBENZENE

Structure

Physicochemical Descriptors

Cross References