EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Free-form
UNII	EN464416SI
EPA CompTox	DTXSID9048487

Keyword(s):

Human Neurotoxin

Molecule Category

Free-form

UNII

EN464416SI

EPA CompTox

DTXSID9048487


InChI Key	QTANTQQOYSUMLC-UHFFFAOYSA-O
Smiles	CC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N)N
InChI	InChI=1S/C21H19N3/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14/h3-13,23H,2,22H2,1H3/p+1

InChI Key

QTANTQQOYSUMLC-UHFFFAOYSA-O

Smiles

CC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N)N

InChI

InChI=1S/C21H19N3/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14/h3-13,23H,2,22H2,1H3/p+1

Property Name	Value
Molecular Formula	C21H20N3
Molecular Weight	314.17
AlogP	3.79
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	56.42
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C21H20N3

Molecular Weight

314.17

AlogP

3.79

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

56.42

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	3546-21-2
NORMAN SUSDAT
FDA SRS	EN464416SI
ChemSpider	3498.0

Resources

Reference

CAS NUMBER

3546-21-2

NORMAN SUSDAT

FDA SRS

EN464416SI

ChemSpider

3498.0

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

ETHIDIUM

Structure

Physicochemical Descriptors

Cross References