EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7SQR4L6L95
EPA CompTox	DTXSID80208284

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7SQR4L6L95

EPA CompTox

DTXSID80208284


InChI Key	TXKLPRHOQGGDQY-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1cc2c(cn[nH]2)cc1[N+](=O)[O-]
InChI	InChI=1S/C7H4N4O4/c12-10(13)6-1-4-3-8-9-5(4)2-7(6)11(14)15/h1-3H,(H,8,9)

InChI Key

TXKLPRHOQGGDQY-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1cc2c(cn[nH]2)cc1[N+](=O)[O-]

InChI

InChI=1S/C7H4N4O4/c12-10(13)6-1-4-3-8-9-5(4)2-7(6)11(14)15/h1-3H,(H,8,9)

Property Name	Value
Molecular Formula	C7H4N4O4
Molecular Weight	208.02
AlogP	1.38
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	114.96
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C7H4N4O4

Molecular Weight

208.02

AlogP

1.38

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

114.96

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	59601-91-1
NORMAN SUSDAT
FDA SRS	7SQR4L6L95
PubChem	96063
ChemSpider	86713.0

Resources

Reference

CAS NUMBER

59601-91-1

NORMAN SUSDAT

FDA SRS

7SQR4L6L95

PubChem

96063

ChemSpider

86713.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

5,6-DINITRO-1H-INDAZOLE

Structure

Physicochemical Descriptors

Cross References