EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	P8P9OZE3IH
EPA CompTox	DTXSID70870979

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

P8P9OZE3IH

EPA CompTox

DTXSID70870979


InChI Key	TZTDJBMGPQLSLI-UHFFFAOYSA-N
Smiles	O=[N+]([O-])C1=CC=C(N=NC=2C=CC=CC2)C=C1
InChI	InChI=1/C12H9N3O2/c16-15(17)12-8-6-11(7-9-12)14-13-10-4-2-1-3-5-10/h1-9H

InChI Key

TZTDJBMGPQLSLI-UHFFFAOYSA-N

Smiles

O=[N+]([O-])C1=CC=C(N=NC=2C=CC=CC2)C=C1

InChI

InChI=1/C12H9N3O2/c16-15(17)12-8-6-11(7-9-12)14-13-10-4-2-1-3-5-10/h1-9H

Property Name	Value
Molecular Formula	C12H10N3O2
Molecular Weight	227.07
AlogP	4.01
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	67.86
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C12H10N3O2

Molecular Weight

227.07

AlogP

4.01

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

67.86

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	2491-52-3
NORMAN SUSDAT
FDA SRS	P8P9OZE3IH
PubChem	17222

Resources

Reference

CAS NUMBER

2491-52-3

NORMAN SUSDAT

FDA SRS

P8P9OZE3IH

PubChem

17222

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-NITROAZOBENZENE

Structure

Physicochemical Descriptors

Cross References