EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	R7P4D56J1Z

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

R7P4D56J1Z


InChI Key	NYQGJEQCYOJBPV-UHFFFAOYSA-N
Smiles	ClC1=CC=CC(Cl)=C1N(C2=NCCN2)C3OCCCC3
InChI	InChI=1/C14H17Cl2N3O/c15-10-4-3-5-11(16)13(10)19(14-17-7-8-18-14)12-6-1-2-9-20-12/h3-5,12H,1-2,6-9H2,(H,17,18)

InChI Key

NYQGJEQCYOJBPV-UHFFFAOYSA-N

Smiles

ClC1=CC=CC(Cl)=C1N(C2=NCCN2)C3OCCCC3

InChI

InChI=1/C14H17Cl2N3O/c15-10-4-3-5-11(16)13(10)19(14-17-7-8-18-14)12-6-1-2-9-20-12/h3-5,12H,1-2,6-9H2,(H,17,18)

Property Name	Value
Molecular Formula	C14H17Cl2N3O
Molecular Weight	313.07
AlogP	3.29
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	36.86
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C14H17Cl2N3O

Molecular Weight

313.07

AlogP

3.29

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

36.86

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	72467-44-8
NORMAN SUSDAT
FDA SRS	R7P4D56J1Z
PubChem	68914

Resources

Reference

CAS NUMBER

72467-44-8

NORMAN SUSDAT

FDA SRS

R7P4D56J1Z

PubChem

68914

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

PICLONIDINE

Structure

Physicochemical Descriptors

Cross References