EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60205251

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60205251


InChI Key	VZKAEJHHEJIINU-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1cccc(c1Nc1c(cccc1)[N+](=O)[O-])[N+](=O)[O-]
InChI	InChI=1S/C12H8N4O6/c17-14(18)9-5-2-1-4-8(9)13-12-10(15(19)20)6-3-7-11(12)16(21)22/h1-7,13H

InChI Key

VZKAEJHHEJIINU-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1cccc(c1Nc1c(cccc1)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C12H8N4O6/c17-14(18)9-5-2-1-4-8(9)13-12-10(15(19)20)6-3-7-11(12)16(21)22/h1-7,13H

Property Name	Value
Molecular Formula	C12H8N4O6
Molecular Weight	304.04
AlogP	3.15
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	141.45
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C12H8N4O6

Molecular Weight

304.04

AlogP

3.15

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

141.45

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	56698-04-5
NORMAN SUSDAT
PubChem	92500
ChemSpider	83510.0

Resources

Reference

CAS NUMBER

56698-04-5

NORMAN SUSDAT

PubChem

92500

ChemSpider

83510.0

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

2,6-DINITRO-N-(2-NITROPHENYL)ANILINE

Structure

Physicochemical Descriptors

Cross References