EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	NL6BP8BS7W
EPA CompTox	DTXSID3060532

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

NL6BP8BS7W

EPA CompTox

DTXSID3060532


InChI Key	BONIIQYTWOPUQI-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1cccc2c1C(=O)NC2=O
InChI	InChI=1S/C8H4N2O4/c11-7-4-2-1-3-5(10(13)14)6(4)8(12)9-7/h1-3H,(H,9,11,12)

InChI Key

BONIIQYTWOPUQI-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1cccc2c1C(=O)NC2=O

InChI

InChI=1S/C8H4N2O4/c11-7-4-2-1-3-5(10(13)14)6(4)8(12)9-7/h1-3H,(H,9,11,12)

Property Name	Value
Molecular Formula	C8H4N2O4
Molecular Weight	192.02
AlogP	1.05
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	92.8
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C8H4N2O4

Molecular Weight

192.02

AlogP

1.05

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

92.8

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	603-62-3
NORMAN SUSDAT
FDA SRS	NL6BP8BS7W
PubChem	11779
ChemSpider	11286.0

Resources

Reference

CAS NUMBER

603-62-3

NORMAN SUSDAT

FDA SRS

NL6BP8BS7W

PubChem

11779

ChemSpider

11286.0

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

1H-ISOINDOLE-1,3(2H)-DIONE, 4-NITRO-

Structure

Physicochemical Descriptors

Cross References