EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Salt-form
UNII	YAN7R5L890
EPA CompTox	DTXSID0021410

Keyword(s):

Human Neurotoxin

Molecule Category

Salt-form

UNII

YAN7R5L890

EPA CompTox

DTXSID0021410


InChI Key	CUZMOIXUFHOLLN-UMVVUDSKSA-N
Smiles	O.Cl.CC1=CC=C(C=C1)C(=C/CN1CCCC1)C1=CC=CC=N1
InChI	InChI=1S/C19H22N2.ClH.H2O/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21;;/h2-3,6-12H,4-5,13-15H2,1H3;1H;1H2/b18-11+;;

InChI Key

CUZMOIXUFHOLLN-UMVVUDSKSA-N

Smiles

O.Cl.CC1=CC=C(C=C1)C(=C/CN1CCCC1)C1=CC=CC=N1

InChI

InChI=1S/C19H22N2.ClH.H2O/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21;;/h2-3,6-12H,4-5,13-15H2,1H3;1H;1H2/b18-11+;;

Property Name	Value
Molecular Formula	C19H25ClN2O
Molecular Weight	332.17
AlogP	3.51
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	47.63
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C19H25ClN2O

Molecular Weight

332.17

AlogP

3.51

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

47.63

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	6138-79-0
NORMAN SUSDAT
FDA SRS	YAN7R5L890

Resources

Reference

CAS NUMBER

6138-79-0

NORMAN SUSDAT

FDA SRS

YAN7R5L890

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

TRIPROLIDINE HYDROCHLORIDE MONOHYDRATE

Structure

Physicochemical Descriptors

Cross References