EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	MKU6C7CU72
EPA CompTox	DTXSID90171475

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

MKU6C7CU72

EPA CompTox

DTXSID90171475


InChI Key	GZFKJMWBKTUNJS-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1ccc(NCc2ccccc2)c2nonc12
InChI	InChI=1S/C13H10N4O3/c18-17(19)11-7-6-10(12-13(11)16-20-15-12)14-8-9-4-2-1-3-5-9/h1-7,14H,8H2

InChI Key

GZFKJMWBKTUNJS-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1ccc(NCc2ccccc2)c2nonc12

InChI

InChI=1S/C13H10N4O3/c18-17(19)11-7-6-10(12-13(11)16-20-15-12)14-8-9-4-2-1-3-5-9/h1-7,14H,8H2

Property Name	Value
Molecular Formula	C13H10N4O3
Molecular Weight	270.08
AlogP	2.74
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	94.09
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C13H10N4O3

Molecular Weight

270.08

AlogP

2.74

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

94.09

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	18378-20-6
NORMAN SUSDAT
FDA SRS	MKU6C7CU72
PubChem	87615
ChemSpider	79042.0

Resources

Reference

CAS NUMBER

18378-20-6

NORMAN SUSDAT

FDA SRS

MKU6C7CU72

PubChem

87615

ChemSpider

79042.0

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

7-NITRO-N-(BENZYL)BENZOFURAZAN-4-AMINE

Structure

Physicochemical Descriptors

Cross References