EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Free-form
UNII	PLG39H7695
EPA CompTox	DTXSID3034799

Keyword(s):

Human Neurotoxin

Molecule Category

Free-form

UNII

PLG39H7695

EPA CompTox

DTXSID3034799


InChI Key	INFDPOAKFNIJBF-UHFFFAOYSA-N
Smiles	C[n+]1ccc(cc1)c2cc[n+](cc2)C
InChI	InChI=1S/C12H14N2/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12/h3-10H,1-2H3/q+2

InChI Key

INFDPOAKFNIJBF-UHFFFAOYSA-N

Smiles

C[n+]1ccc(cc1)c2cc[n+](cc2)C

InChI

InChI=1S/C12H14N2/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12/h3-10H,1-2H3/q+2

Property Name	Value
Molecular Formula	C12H14N2
Molecular Weight	186.11
AlogP	1.0
Number of Rotational Bond	1.0
Polar Surface Area	7.76
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H14N2

Molecular Weight

186.11

AlogP

1.0

Number of Rotational Bond

1.0

Polar Surface Area

7.76

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	4685-14-7
NORMAN SUSDAT
FDA SRS	PLG39H7695
PubChem	15939
ChemSpider	15147.0

Resources

Reference

CAS NUMBER

4685-14-7

NORMAN SUSDAT

FDA SRS

PLG39H7695

PubChem

15939

ChemSpider

15147.0

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

PARAQUAT

Structure

Physicochemical Descriptors

Cross References