EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7KU4739KZR
EPA CompTox	DTXSID30185551

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7KU4739KZR

EPA CompTox

DTXSID30185551


InChI Key	YSCJJOXSVFNSPY-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1cccc(c1)C1=NCCN1
InChI	InChI=1S/C9H9N3O2/c13-12(14)8-3-1-2-7(6-8)9-10-4-5-11-9/h1-3,6H,4-5H2,(H,10,11)

InChI Key

YSCJJOXSVFNSPY-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1cccc(c1)C1=NCCN1

InChI

InChI=1S/C9H9N3O2/c13-12(14)8-3-1-2-7(6-8)9-10-4-5-11-9/h1-3,6H,4-5H2,(H,10,11)

Property Name	Value
Molecular Formula	C9H9N3O2
Molecular Weight	191.07
AlogP	0.94
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	67.53
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C9H9N3O2

Molecular Weight

191.07

AlogP

0.94

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

67.53

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	31659-42-4
NORMAN SUSDAT
FDA SRS	7KU4739KZR
PubChem	720241
ChemSpider	628671.0

Resources

Reference

CAS NUMBER

31659-42-4

NORMAN SUSDAT

FDA SRS

7KU4739KZR

PubChem

720241

ChemSpider

628671.0

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, 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

4,5-DIHYDRO-2-(3-NITROPHENYL)-1H-IMIDAZOLE

Structure

Physicochemical Descriptors

Cross References