EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Free-form
EPA CompTox	DTXSID80896908

Keyword(s):

Human Neurotoxin

Molecule Category

Free-form

EPA CompTox

DTXSID80896908


InChI Key	NJEOXMPQOCEVAI-FTBISJDPSA-M
Smiles	[Cl-].CCCCCCCCCCCCC[C@@H](CC(=O)OCC[N+](C)(C)C)OC(C)=O
InChI	InChI=1S/C23H46NO4.ClH/c1-6-7-8-9-10-11-12-13-14-15-16-17-22(28-21(2)25)20-23(26)27-19-18-24(3,4)5;/h22H,6-20H2,1-5H3;1H/q+1;/p-1/t22-;/m0./s1

InChI Key

NJEOXMPQOCEVAI-FTBISJDPSA-M

Smiles

[Cl-].CCCCCCCCCCCCC[C@@H](CC(=O)OCC[N+](C)(C)C)OC(C)=O

InChI

InChI=1S/C23H46NO4.ClH/c1-6-7-8-9-10-11-12-13-14-15-16-17-22(28-21(2)25)20-23(26)27-19-18-24(3,4)5;/h22H,6-20H2,1-5H3;1H/q+1;/p-1/t22-;/m0./s1

Property Name	Value
Molecular Formula	C23H46ClNO4
Molecular Weight	435.31
AlogP	2.26
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	18.0
Polar Surface Area	52.6
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C23H46ClNO4

Molecular Weight

435.31

AlogP

2.26

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

18.0

Polar Surface Area

52.6

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	27742-14-9
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

27742-14-9

NORMAN SUSDAT

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

PAHUTOXIN

Structure

Physicochemical Descriptors

Cross References