EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Salt-form
UNII	76755771U3
EPA CompTox	DTXSID2040737

Keyword(s):

Human Neurotoxin

Molecule Category

Salt-form

UNII

76755771U3

EPA CompTox

DTXSID2040737


InChI Key	ANOMHKZSQFYSBR-UHFFFAOYSA-N
Smiles	Cl.Cl.OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
InChI	InChI=1/C21H27ClN2O2.2ClH/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25;;/h1-9,21,25H,10-17H2;2*1H

InChI Key

ANOMHKZSQFYSBR-UHFFFAOYSA-N

Smiles

Cl.Cl.OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1

InChI

InChI=1/C21H27ClN2O2.2ClH/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25;;/h1-9,21,25H,10-17H2;2*1H

Property Name	Value
Molecular Formula	C21H29Cl3N2O2
Molecular Weight	446.13
AlogP	3.9
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	35.94
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C21H29Cl3N2O2

Molecular Weight

446.13

AlogP

3.9

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

35.94

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	2192-20-3
NORMAN SUSDAT
FDA SRS	76755771U3

Resources

Reference

CAS NUMBER

2192-20-3

NORMAN SUSDAT

FDA SRS

76755771U3

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

HYDROXYZINE DIHYDROCHLORIDE

Structure

Physicochemical Descriptors

Cross References