EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	683NB4HAX7
EPA CompTox	DTXSID8022086

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

683NB4HAX7

EPA CompTox

DTXSID8022086


InChI Key	ZESWUEBPRPGMTP-UHFFFAOYSA-N
Smiles	NC(=O)c1ccc(cc1)[N+](=O)[O-]
InChI	InChI=1S/C7H6N2O3/c8-7(10)5-1-3-6(4-2-5)9(11)12/h1-4H,(H2,8,10)

InChI Key

ZESWUEBPRPGMTP-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C7H6N2O3/c8-7(10)5-1-3-6(4-2-5)9(11)12/h1-4H,(H2,8,10)

Property Name	Value
Molecular Formula	C7H6N2O3
Molecular Weight	166.04
AlogP	0.69
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	86.23
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C7H6N2O3

Molecular Weight

166.04

AlogP

0.69

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

86.23

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	619-80-7
NORMAN SUSDAT
FDA SRS	683NB4HAX7
PubChem	12091
ChemSpider	11594.0

Resources

Reference

CAS NUMBER

619-80-7

NORMAN SUSDAT

FDA SRS

683NB4HAX7

PubChem

12091

ChemSpider

11594.0

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-NITROBENZAMIDE

Structure

Physicochemical Descriptors

Cross References