EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PVS8N4KV2S
EPA CompTox	DTXSID70187554

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PVS8N4KV2S

EPA CompTox

DTXSID70187554


InChI Key	GMGQGZYFQSCZCW-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1ccc(NC(=O)c2ccccc2)cc1
InChI	InChI=1S/C13H10N2O3/c16-13(10-4-2-1-3-5-10)14-11-6-8-12(9-7-11)15(17)18/h1-9H,(H,14,16)

InChI Key

GMGQGZYFQSCZCW-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1ccc(NC(=O)c2ccccc2)cc1

InChI

InChI=1S/C13H10N2O3/c16-13(10-4-2-1-3-5-10)14-11-6-8-12(9-7-11)15(17)18/h1-9H,(H,14,16)

Property Name	Value
Molecular Formula	C13H10N2O3
Molecular Weight	242.07
AlogP	2.85
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	72.24
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C13H10N2O3

Molecular Weight

242.07

AlogP

2.85

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

72.24

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	3393-96-2
NORMAN SUSDAT
FDA SRS	PVS8N4KV2S
PubChem	76930
ChemSpider	69381.0

Resources

Reference

CAS NUMBER

3393-96-2

NORMAN SUSDAT

FDA SRS

PVS8N4KV2S

PubChem

76930

ChemSpider

69381.0

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'-NITROBENZANILIDE

Structure

Physicochemical Descriptors

Cross References