EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	U5S684G9YW
EPA CompTox	DTXSID60203070

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

U5S684G9YW

EPA CompTox

DTXSID60203070


InChI Key	PXAFGNQRBIXGLM-UHFFFAOYSA-N
Smiles	CC(=O)Nc1cc(cc(c1)[N+](=O)[O-])C(=O)O
InChI	InChI=1S/C9H8N2O5/c1-5(12)10-7-2-6(9(13)14)3-8(4-7)11(15)16/h2-4H,1H3,(H,10,12)(H,13,14)

InChI Key

PXAFGNQRBIXGLM-UHFFFAOYSA-N

Smiles

CC(=O)Nc1cc(cc(c1)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C9H8N2O5/c1-5(12)10-7-2-6(9(13)14)3-8(4-7)11(15)16/h2-4H,1H3,(H,10,12)(H,13,14)

Property Name	Value
Molecular Formula	C9H8N2O5
Molecular Weight	224.04
AlogP	1.9
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	113.03
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C9H8N2O5

Molecular Weight

224.04

AlogP

1.9

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

113.03

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	5464-58-4
NORMAN SUSDAT
FDA SRS	U5S684G9YW
PubChem	79590
ChemSpider	71897.0

Resources

Reference

CAS NUMBER

5464-58-4

NORMAN SUSDAT

FDA SRS

U5S684G9YW

PubChem

79590

ChemSpider

71897.0

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

3-ACETAMIDO-5-NITROBENZOIC ACID

Structure

Physicochemical Descriptors

Cross References