EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1N39KD7QPJ
EPA CompTox	DTXSID2059485

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1N39KD7QPJ

EPA CompTox

DTXSID2059485


InChI Key	HORQAOAYAYGIBM-UHFFFAOYSA-N
Smiles	NNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O
InChI	InChI=1S/C6H6N4O4/c7-8-5-2-1-4(9(11)12)3-6(5)10(13)14/h1-3,8H,7H2

InChI Key

HORQAOAYAYGIBM-UHFFFAOYSA-N

Smiles

NNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O

InChI

InChI=1S/C6H6N4O4/c7-8-5-2-1-4(9(11)12)3-6(5)10(13)14/h1-3,8H,7H2

Property Name	Value
Molecular Formula	C6H6N4O4
Molecular Weight	198.04
AlogP	0.79
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	124.33
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C6H6N4O4

Molecular Weight

198.04

AlogP

0.79

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

124.33

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	119-26-6
NORMAN SUSDAT
FDA SRS	1N39KD7QPJ
PubChem	3772977
ChemSpider	3001507.0

Resources

Reference

CAS NUMBER

119-26-6

NORMAN SUSDAT

FDA SRS

1N39KD7QPJ

PubChem

3772977

ChemSpider

3001507.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2,4-DINITROPHENYLHYDRAZINE

Structure

Physicochemical Descriptors

Cross References