EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Salt-form
UNII	V824N2T753

Keyword(s):

Human Neurotoxin

Molecule Category

Salt-form

UNII

V824N2T753


InChI Key	FEEDFNKRGAKOFI-UHFFFAOYSA-N
Smiles	[Cl-].COC1=CC=C(CC[NH+](C)CCCC2(C3=CC=C(OC)C(OC)=C3)S(=O)(=O)CCCS2(=O)=O)C=C1OC
InChI	InChI=1/C26H37NO8S2.ClH/c1-27(15-12-20-8-10-22(32-2)24(18-20)34-4)14-6-13-26(36(28,29)16-7-17-37(26,30)31)21-9-11-23(33-3)25(19-21)35-5;/h8-11,18-19H,6-7,12-17H2,1-5H3;1H

InChI Key

FEEDFNKRGAKOFI-UHFFFAOYSA-N

Smiles

[Cl-].COC1=CC=C(CC[NH+](C)CCCC2(C3=CC=C(OC)C(OC)=C3)S(=O)(=O)CCCS2(=O)=O)C=C1OC

InChI

InChI=1/C26H37NO8S2.ClH/c1-27(15-12-20-8-10-22(32-2)24(18-20)34-4)14-6-13-26(36(28,29)16-7-17-37(26,30)31)21-9-11-23(33-3)25(19-21)35-5;/h8-11,18-19H,6-7,12-17H2,1-5H3;1H

Property Name	Value
Molecular Formula	C26H38ClNO8S2
Molecular Weight	591.17
AlogP	3.48
Hydrogen Bond Acceptor	9.0
Number of Rotational Bond	12.0
Polar Surface Area	108.44
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C26H38ClNO8S2

Molecular Weight

591.17

AlogP

3.48

Hydrogen Bond Acceptor

9.0

Number of Rotational Bond

12.0

Polar Surface Area

108.44

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	87434-83-1
NORMAN SUSDAT
FDA SRS	V824N2T753

Resources

Reference

CAS NUMBER

87434-83-1

NORMAN SUSDAT

FDA SRS

V824N2T753

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

TIAPAMIL HYDROCHLORIDE

Structure

Physicochemical Descriptors

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