EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Salt-form
UNII	5YNA80E9TO
EPA CompTox	DTXSID20180434

Keyword(s):

Human Neurotoxin

Molecule Category

Salt-form

UNII

5YNA80E9TO

EPA CompTox

DTXSID20180434


InChI Key	HPPDSFRJRMUHSC-UHFFFAOYSA-N
Smiles	Cl.Cl.CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC
InChI	InChI=1S/C14H22ClN3O2.2ClH/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3;;/h8-9H,4-7,16H2,1-3H3,(H,17,19);2*1H

InChI Key

HPPDSFRJRMUHSC-UHFFFAOYSA-N

Smiles

Cl.Cl.CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC

InChI

InChI=1S/C14H22ClN3O2.2ClH/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3;;/h8-9H,4-7,16H2,1-3H3,(H,17,19);2*1H

Property Name	Value
Molecular Formula	C14H24Cl3N3O2
Molecular Weight	371.09
AlogP	3.42
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	71.08
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C14H24Cl3N3O2

Molecular Weight

371.09

AlogP

3.42

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

71.08

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	2576-84-3
NORMAN SUSDAT
FDA SRS	5YNA80E9TO

Resources

Reference

CAS NUMBER

2576-84-3

NORMAN SUSDAT

FDA SRS

5YNA80E9TO

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

METOCLOPRAMIDE DIHYDROCHLORIDE

Structure

Physicochemical Descriptors

Cross References