EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Salt-form
UNII	MRP3DNB9K9
EPA CompTox	DTXSID8041826

Keyword(s):

Human Neurotoxin

Molecule Category

Salt-form

UNII

MRP3DNB9K9

EPA CompTox

DTXSID8041826


InChI Key	LMGBDZJLZIPJPZ-UHFFFAOYSA-M
Smiles	[Cl-].C[N+]1=CC=C(C=C1)C1=CC=CC=C1
InChI	InChI=1S/C12H12N.ClH/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11;/h2-10H,1H3;1H/q+1;/p-1

InChI Key

LMGBDZJLZIPJPZ-UHFFFAOYSA-M

Smiles

[Cl-].C[N+]1=CC=C(C=C1)C1=CC=CC=C1

InChI

InChI=1S/C12H12N.ClH/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11;/h2-10H,1H3;1H/q+1;/p-1

Property Name	Value
Molecular Formula	C12H12ClN
Molecular Weight	205.07
AlogP	-0.82
Number of Rotational Bond	1.0
Polar Surface Area	3.88
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H12ClN

Molecular Weight

205.07

AlogP

-0.82

Number of Rotational Bond

1.0

Polar Surface Area

3.88

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	39794-99-5
NORMAN SUSDAT
FDA SRS	MRP3DNB9K9

Resources

Reference

CAS NUMBER

39794-99-5

NORMAN SUSDAT

FDA SRS

MRP3DNB9K9

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...

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Last update: Monday, 3 November 2025

CYPERQUAT CHLORIDE

Structure

Physicochemical Descriptors

Cross References