EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XF6GS4UH6B
EPA CompTox	DTXSID40157805

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XF6GS4UH6B

EPA CompTox

DTXSID40157805


InChI Key	KZZWQCKYLNIOBT-UHFFFAOYSA-N
Smiles	Nc1cc(C(=O)O)c(cc1)[N+](=O)[O-]
InChI	InChI=1S/C7H6N2O4/c8-4-1-2-6(9(12)13)5(3-4)7(10)11/h1-3H,8H2,(H,10,11)

InChI Key

KZZWQCKYLNIOBT-UHFFFAOYSA-N

Smiles

Nc1cc(C(=O)O)c(cc1)[N+](=O)[O-]

InChI

InChI=1S/C7H6N2O4/c8-4-1-2-6(9(12)13)5(3-4)7(10)11/h1-3H,8H2,(H,10,11)

Property Name	Value
Molecular Formula	C7H6N2O4
Molecular Weight	182.03
AlogP	0.88
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	106.46
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C7H6N2O4

Molecular Weight

182.03

AlogP

0.88

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

106.46

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	13280-60-9
NORMAN SUSDAT
FDA SRS	XF6GS4UH6B
PubChem	83298
ChemSpider	75159.0

Resources

Reference

CAS NUMBER

13280-60-9

NORMAN SUSDAT

FDA SRS

XF6GS4UH6B

PubChem

83298

ChemSpider

75159.0

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

5-AMINO-2-NITROBENZOIC ACID

Structure

Physicochemical Descriptors

Cross References