EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID9069978

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID9069978


InChI Key	WGXBBJVLCHXIPU-UHFFFAOYSA-N
Smiles	CNc1c(Nc2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])cccc1
InChI	InChI=1S/C13H11N5O6/c1-14-9-4-2-3-5-10(9)15-13-11(17(21)22)6-8(16(19)20)7-12(13)18(23)24/h2-7,14-15H,1H3

InChI Key

WGXBBJVLCHXIPU-UHFFFAOYSA-N

Smiles

CNc1c(Nc2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])cccc1

InChI

InChI=1S/C13H11N5O6/c1-14-9-4-2-3-5-10(9)15-13-11(17(21)22)6-8(16(19)20)7-12(13)18(23)24/h2-7,14-15H,1H3

Property Name	Value
Molecular Formula	C13H11N5O6
Molecular Weight	333.07
AlogP	3.2
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	153.48
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C13H11N5O6

Molecular Weight

333.07

AlogP

3.2

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

153.48

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	63666-07-9
NORMAN SUSDAT
PubChem	5485996
ChemSpider	4588766.0

Resources

Reference

CAS NUMBER

63666-07-9

NORMAN SUSDAT

PubChem

5485996

ChemSpider

4588766.0

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

1,2-BENZENEDIAMINE, N-METHYL-N'-(2,4,6-TRINITROPHENYL)-

Structure

Physicochemical Descriptors

Cross References