EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	EG63RYX560
EPA CompTox	DTXSID80862103

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

EG63RYX560

EPA CompTox

DTXSID80862103


InChI Key	LQCKFXAPVKCRRU-UHFFFAOYSA-N
Smiles	O=[N+]([O-])C1=CC=C(O)C(=C1O)[N+](=O)[O-]
InChI	InChI=1/C6H4N2O6/c9-4-2-1-3(7(11)12)6(10)5(4)8(13)14/h1-2,9-10H

InChI Key

LQCKFXAPVKCRRU-UHFFFAOYSA-N

Smiles

O=[N+]([O-])C1=CC=C(O)C(=C1O)[N+](=O)[O-]

InChI

InChI=1/C6H4N2O6/c9-4-2-1-3(7(11)12)6(10)5(4)8(13)14/h1-2,9-10H

Property Name	Value
Molecular Formula	C6H6N2O6
Molecular Weight	200.01
AlogP	0.91
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	126.74
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C6H6N2O6

Molecular Weight

200.01

AlogP

0.91

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

126.74

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	519-44-8
NORMAN SUSDAT
FDA SRS	EG63RYX560
PubChem	10613

Resources

Reference

CAS NUMBER

519-44-8

NORMAN SUSDAT

FDA SRS

EG63RYX560

PubChem

10613

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-DINITRORESORCINOL

Structure

Physicochemical Descriptors

Cross References