EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	A9A615U4MP
EPA CompTox	DTXSID6034554

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

A9A615U4MP

EPA CompTox

DTXSID6034554


InChI Key	SYJFEGQWDCRVNX-UHFFFAOYSA-N
Smiles	C1C[n+]2ccccc2-c2cccc[n+]12
InChI	InChI=1S/C12H12N2/c1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1/h1-8H,9-10H2/q+2

InChI Key

SYJFEGQWDCRVNX-UHFFFAOYSA-N

Smiles

C1C[n+]2ccccc2-c2cccc[n+]12

InChI

InChI=1S/C12H12N2/c1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1/h1-8H,9-10H2/q+2

Property Name	Value
Molecular Formula	C12H12N2
Molecular Weight	184.1
AlogP	0.94
Polar Surface Area	7.76
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H12N2

Molecular Weight

184.1

AlogP

0.94

Polar Surface Area

7.76

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	2764-72-9
NORMAN SUSDAT
FDA SRS	A9A615U4MP
PubChem	6795
ChemSpider	6537.0

Resources

Reference

CAS NUMBER

2764-72-9

NORMAN SUSDAT

FDA SRS

A9A615U4MP

PubChem

6795

ChemSpider

6537.0

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

DIQUAT

Structure

Physicochemical Descriptors

Cross References