EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VE5ZNN7UF3
EPA CompTox	DTXSID90185294

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VE5ZNN7UF3

EPA CompTox

DTXSID90185294


InChI Key	YCYKUNZVKNJOPW-UHFFFAOYSA-N
Smiles	Nc1ccc(cc1)C(=O)Nc1ccc(cc1)[N+](=O)[O-]
InChI	InChI=1S/C13H11N3O3/c14-10-3-1-9(2-4-10)13(17)15-11-5-7-12(8-6-11)16(18)19/h1-8H,14H2,(H,15,17)

InChI Key

YCYKUNZVKNJOPW-UHFFFAOYSA-N

Smiles

Nc1ccc(cc1)C(=O)Nc1ccc(cc1)[N+](=O)[O-]

InChI

InChI=1S/C13H11N3O3/c14-10-3-1-9(2-4-10)13(17)15-11-5-7-12(8-6-11)16(18)19/h1-8H,14H2,(H,15,17)

Property Name	Value
Molecular Formula	C13H11N3O3
Molecular Weight	257.08
AlogP	2.81
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	101.75
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C13H11N3O3

Molecular Weight

257.08

AlogP

2.81

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

101.75

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	31366-39-9
NORMAN SUSDAT
FDA SRS	VE5ZNN7UF3
PubChem	3015560
ChemSpider	2283678.0

Resources

Reference

CAS NUMBER

31366-39-9

NORMAN SUSDAT

FDA SRS

VE5ZNN7UF3

PubChem

3015560

ChemSpider

2283678.0

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-AMINO-4'-NITROBENZANILIDE

Structure

Physicochemical Descriptors

Cross References