EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PVN99864LS
EPA CompTox	DTXSID40166876

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PVN99864LS

EPA CompTox

DTXSID40166876


InChI Key	OPXXCGAYBFDPHY-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1cc2c(cc1)C(=O)c1cc(ccc1C2=O)[N+](=O)[O-]
InChI	InChI=1S/C14H6N2O6/c17-13-9-3-1-7(15(19)20)5-11(9)14(18)10-4-2-8(16(21)22)6-12(10)13/h1-6H

InChI Key

OPXXCGAYBFDPHY-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1cc2c(cc1)C(=O)c1cc(ccc1C2=O)[N+](=O)[O-]

InChI

InChI=1S/C14H6N2O6/c17-13-9-3-1-7(15(19)20)5-11(9)14(18)10-4-2-8(16(21)22)6-12(10)13/h1-6H

Property Name	Value
Molecular Formula	C14H6N2O6
Molecular Weight	298.02
AlogP	2.28
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	2.0
Polar Surface Area	120.42
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C14H6N2O6

Molecular Weight

298.02

AlogP

2.28

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

2.0

Polar Surface Area

120.42

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	1604-40-6
NORMAN SUSDAT
FDA SRS	PVN99864LS
PubChem	74145
ChemSpider	66756.0

Resources

Reference

CAS NUMBER

1604-40-6

NORMAN SUSDAT

FDA SRS

PVN99864LS

PubChem

74145

ChemSpider

66756.0

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

2,6-DINITROANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References