EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Salt-form
EPA CompTox	DTXSID40747361

Keyword(s):

Human Neurotoxin

Molecule Category

Salt-form

EPA CompTox

DTXSID40747361


InChI Key	KKBZGZWPJGOGJF-BTKVJIOYSA-N
Smiles	Cl.CCN(CC)CCOC1=CC=C(C=C1)C(=C(Cl)C1=CC=CC=C1)C1=CC=CC=C1
InChI	InChI=1S/C26H28ClNO.ClH/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23;/h5-18H,3-4,19-20H2,1-2H3;1H/b26-25+;

InChI Key

KKBZGZWPJGOGJF-BTKVJIOYSA-N

Smiles

Cl.CCN(CC)CCOC1=CC=C(C=C1)C(=C(Cl)C1=CC=CC=C1)C1=CC=CC=C1

InChI

InChI=1S/C26H28ClNO.ClH/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23;/h5-18H,3-4,19-20H2,1-2H3;1H/b26-25+;

Property Name	Value
Molecular Formula	C26H29Cl2NO
Molecular Weight	441.16
AlogP	6.98
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	9.0
Polar Surface Area	12.47
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C26H29Cl2NO

Molecular Weight

441.16

AlogP

6.98

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

9.0

Polar Surface Area

12.47

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	14158-65-7
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

14158-65-7

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...

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Last update: Monday, 3 November 2025

2-{4-[(E)-2-CHLORO-1,2-DIPHENYLETHENYL]PHENOXY}-N,N-DIETHYLETHAN-1-AMINE--HYDROGEN CHLORIDE (1/1)

Structure

Physicochemical Descriptors

Cross References