EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	WQQ884CG7V
EPA CompTox	DTXSID9067354

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

WQQ884CG7V

EPA CompTox

DTXSID9067354


InChI Key	PWNPMMOHQMWVPP-UHFFFAOYSA-L
Smiles	[O-]S(=O)(=O)[O-].N#[N+]c1ccc(Nc2ccc(cc2)[N+]#N)cc1
InChI	InChI=1S/C12H9N5/c13-16-11-5-1-9(2-6-11)15-10-3-7-12(17-14)8-4-10/h1-8,15H/q+2

InChI Key

PWNPMMOHQMWVPP-UHFFFAOYSA-L

Smiles

[O-]S(=O)(=O)[O-].N#[N+]c1ccc(Nc2ccc(cc2)[N+]#N)cc1

InChI

InChI=1S/C12H9N5/c13-16-11-5-1-9(2-6-11)15-10-3-7-12(17-14)8-4-10/h1-8,15H/q+2

Property Name	Value
Molecular Formula	C12H9N5
Molecular Weight	223.08
AlogP	4.4
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	68.33
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C12H9N5

Molecular Weight

223.08

AlogP

4.4

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

68.33

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	27990-92-7
NORMAN SUSDAT
FDA SRS	WQQ884CG7V
PubChem	119783
ChemSpider	60746.0

Resources

Reference

CAS NUMBER

27990-92-7

NORMAN SUSDAT

FDA SRS

WQQ884CG7V

PubChem

119783

ChemSpider

60746.0

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

BENZENEDIAZONIUM, 4,4'-IMINOBIS-, SULFATE (1:1)

Structure

Physicochemical Descriptors

Cross References