EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	N6PNU35V9B
EPA CompTox	DTXSID00144731

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

N6PNU35V9B

EPA CompTox

DTXSID00144731


InChI Key	CFYAUGJHWXGWHI-UHFFFAOYSA-N
Smiles	CNc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI	InChI=1S/C7H6N4O6/c1-8-7-5(10(14)15)2-4(9(12)13)3-6(7)11(16)17/h2-3,8H,1H3

InChI Key

CFYAUGJHWXGWHI-UHFFFAOYSA-N

Smiles

CNc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C7H6N4O6/c1-8-7-5(10(14)15)2-4(9(12)13)3-6(7)11(16)17/h2-3,8H,1H3

Property Name	Value
Molecular Formula	C7H6N4O6
Molecular Weight	242.03
AlogP	1.45
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	141.45
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C7H6N4O6

Molecular Weight

242.03

AlogP

1.45

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

141.45

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	1022-07-7
NORMAN SUSDAT
FDA SRS	N6PNU35V9B
PubChem	66101
ChemSpider	59490.0

Resources

Reference

CAS NUMBER

1022-07-7

NORMAN SUSDAT

FDA SRS

N6PNU35V9B

PubChem

66101

ChemSpider

59490.0

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-2,4,6-TRINITROANILINE

Structure

Physicochemical Descriptors

Cross References