EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Y94JA3EYQ9
EPA CompTox	DTXSID2064288

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Y94JA3EYQ9

EPA CompTox

DTXSID2064288


InChI Key	JMDHCJDATBJFJS-UHFFFAOYSA-N
Smiles	Nc1ccc(Nc2c(cc(cc2)[N+](=O)[O-])[N+](=O)[O-])cc1
InChI	InChI=1S/C12H10N4O4/c13-8-1-3-9(4-2-8)14-11-6-5-10(15(17)18)7-12(11)16(19)20/h1-7,14H,13H2

InChI Key

JMDHCJDATBJFJS-UHFFFAOYSA-N

Smiles

Nc1ccc(Nc2c(cc(cc2)[N+](=O)[O-])[N+](=O)[O-])cc1

InChI

InChI=1S/C12H10N4O4/c13-8-1-3-9(4-2-8)14-11-6-5-10(15(17)18)7-12(11)16(19)20/h1-7,14H,13H2

Property Name	Value
Molecular Formula	C12H10N4O4
Molecular Weight	274.07
AlogP	2.83
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	124.33
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C12H10N4O4

Molecular Weight

274.07

AlogP

2.83

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

124.33

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	6373-73-5
NORMAN SUSDAT
FDA SRS	Y94JA3EYQ9
PubChem	4267574
ChemSpider	3474806.0

Resources

Reference

CAS NUMBER

6373-73-5

NORMAN SUSDAT

FDA SRS

Y94JA3EYQ9

PubChem

4267574

ChemSpider

3474806.0

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

1,4-BENZENEDIAMINE, N-(2,4-DINITROPHENYL)-

Structure

Physicochemical Descriptors

Cross References