EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	86WEQ311WF

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

86WEQ311WF


InChI Key	NUBLQEKABJXICM-FQEVSTJZSA-N
Smiles	Nc1c(Cl)cc(cc1Cl)[C@@H](O)CNCCCCCCOCCc2ccccn2
InChI	InChI=1S/C21H29Cl2N3O2/c22-18-13-16(14-19(23)21(18)24)20(27)15-25-9-4-1-2-6-11-28-12-8-17-7-3-5-10-26-17/h3,5,7,10,13-14,20,25,27H,1-2,4,6,8-9,11-12,15,24H2/t20-/m0/s1

InChI Key

NUBLQEKABJXICM-FQEVSTJZSA-N

Smiles

Nc1c(Cl)cc(cc1Cl)[C@@H](O)CNCCCCCCOCCc2ccccn2

InChI

InChI=1S/C21H29Cl2N3O2/c22-18-13-16(14-19(23)21(18)24)20(27)15-25-9-4-1-2-6-11-28-12-8-17-7-3-5-10-26-17/h3,5,7,10,13-14,20,25,27H,1-2,4,6,8-9,11-12,15,24H2/t20-/m0/s1

Property Name	Value
Molecular Formula	C21H29Cl2N3O2
Molecular Weight	425.16
AlogP	4.41
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	13.0
Polar Surface Area	80.4
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C21H29Cl2N3O2

Molecular Weight

425.16

AlogP

4.41

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

13.0

Polar Surface Area

80.4

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	130641-36-0
NORMAN SUSDAT
FDA SRS	86WEQ311WF

Resources

Reference

CAS NUMBER

130641-36-0

NORMAN SUSDAT

FDA SRS

86WEQ311WF

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

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Structure

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