EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Salt-form
UNII	PB5EKT7Q2V
EPA CompTox	DTXSID5046726

Keyword(s):

Human Neurotoxin

Molecule Category

Salt-form

UNII

PB5EKT7Q2V

EPA CompTox

DTXSID5046726


InChI Key	KIPFVRHNAAZJOD-UHFFFAOYSA-N
Smiles	Cl.CCN(CC)CCCN(C1CC2=CC=CC=C2C1)C1=CC=CC=C1
InChI	InChI=1S/C22H30N2.ClH/c1-3-23(4-2)15-10-16-24(21-13-6-5-7-14-21)22-17-19-11-8-9-12-20(19)18-22;/h5-9,11-14,22H,3-4,10,15-18H2,1-2H3;1H

InChI Key

KIPFVRHNAAZJOD-UHFFFAOYSA-N

Smiles

Cl.CCN(CC)CCCN(C1CC2=CC=CC=C2C1)C1=CC=CC=C1

InChI

InChI=1S/C22H30N2.ClH/c1-3-23(4-2)15-10-16-24(21-13-6-5-7-14-21)22-17-19-11-8-9-12-20(19)18-22;/h5-9,11-14,22H,3-4,10,15-18H2,1-2H3;1H

Property Name	Value
Molecular Formula	C22H31ClN2
Molecular Weight	358.22
AlogP	4.81
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	6.48
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C22H31ClN2

Molecular Weight

358.22

AlogP

4.81

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

6.48

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	33237-74-0
NORMAN SUSDAT
FDA SRS	PB5EKT7Q2V

Resources

Reference

CAS NUMBER

33237-74-0

NORMAN SUSDAT

FDA SRS

PB5EKT7Q2V

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

APRINDINE HYDROCHLORIDE

Structure

Physicochemical Descriptors

Cross References