EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00175909

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00175909


InChI Key	VSGCEWSTFLCCNI-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1cc(c(Nc2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])cc1)[N+](=O)[O-]
InChI	InChI=1S/C12H6N6O10/c19-14(20)6-1-2-8(9(3-6)16(23)24)13-12-10(17(25)26)4-7(15(21)22)5-11(12)18(27)28/h1-5,13H

InChI Key

VSGCEWSTFLCCNI-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1cc(c(Nc2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])cc1)[N+](=O)[O-]

InChI

InChI=1S/C12H6N6O10/c19-14(20)6-1-2-8(9(3-6)16(23)24)13-12-10(17(25)26)4-7(15(21)22)5-11(12)18(27)28/h1-5,13H

Property Name	Value
Molecular Formula	C12H6N6O10
Molecular Weight	394.01
AlogP	2.97
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	227.73
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C12H6N6O10

Molecular Weight

394.01

AlogP

2.97

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

227.73

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	21565-22-0
NORMAN SUSDAT
PubChem	88946
ChemSpider	80099.0

Resources

Reference

CAS NUMBER

21565-22-0

NORMAN SUSDAT

PubChem

88946

ChemSpider

80099.0

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-(2,4-DINITROPHENYL)-2,4,6-TRINITROANILINE

Structure

Physicochemical Descriptors

Cross References