EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KMU7X7KT5T
EPA CompTox	DTXSID5025732

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KMU7X7KT5T

EPA CompTox

DTXSID5025732


InChI Key	KWAYEPXDGHYGRW-UHFFFAOYSA-N
Smiles	NC(=O)c1cc(ccc1)[N+](=O)[O-]
InChI	InChI=1S/C7H6N2O3/c8-7(10)5-2-1-3-6(4-5)9(11)12/h1-4H,(H2,8,10)

InChI Key

KWAYEPXDGHYGRW-UHFFFAOYSA-N

Smiles

NC(=O)c1cc(ccc1)[N+](=O)[O-]

InChI

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

Property Name	Value
Molecular Formula	C7H6N2O3
Molecular Weight	166.04
AlogP	1.48
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	87.22
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C7H6N2O3

Molecular Weight

166.04

AlogP

1.48

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

87.22

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	645-09-0
NORMAN SUSDAT
FDA SRS	KMU7X7KT5T
PubChem	12576
ChemSpider	12055.0

Resources

Reference

CAS NUMBER

645-09-0

NORMAN SUSDAT

FDA SRS

KMU7X7KT5T

PubChem

12576

ChemSpider

12055.0

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-NITROBENZAMIDE

Structure

Physicochemical Descriptors

Cross References