EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	33GGQ52SC3
EPA CompTox	DTXSID50863066

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

33GGQ52SC3

EPA CompTox

DTXSID50863066


InChI Key	XSHZMHVULBOPDY-UHFFFAOYSA-N
Smiles	CNc1ccc(N)c(c1)[N+]([O-])=O
InChI	InChI=1S/C7H9N3O2/c1-9-5-2-3-6(8)7(4-5)10(11)12/h2-4,9H,8H2,1H3

InChI Key

XSHZMHVULBOPDY-UHFFFAOYSA-N

Smiles

CNc1ccc(N)c(c1)[N+]([O-])=O

InChI

InChI=1S/C7H9N3O2/c1-9-5-2-3-6(8)7(4-5)10(11)12/h2-4,9H,8H2,1H3

Property Name	Value
Molecular Formula	C7H9N3O2
Molecular Weight	167.07
AlogP	1.22
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	81.19
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C7H9N3O2

Molecular Weight

167.07

AlogP

1.22

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

81.19

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	2973-21-9
NORMAN SUSDAT
FDA SRS	33GGQ52SC3
PubChem	5483097
ChemSpider	4588133.0

Resources

Reference

CAS NUMBER

2973-21-9

NORMAN SUSDAT

FDA SRS

33GGQ52SC3

PubChem

5483097

ChemSpider

4588133.0

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

N-METHYL-3-NITRO-P-PHENYLENEDIAMINE

Structure

Physicochemical Descriptors

Cross References