EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TPV54G6XBG

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TPV54G6XBG


InChI Key	ZILPIBYANAFGMS-UHFFFAOYSA-N
Smiles	CCC(C)N(CC(O)c1cccn1Cc1ccccc1Cl)C(C)CC
InChI	InChI=1S/C21H31ClN2O/c1-5-16(3)24(17(4)6-2)15-21(25)20-12-9-13-23(20)14-18-10-7-8-11-19(18)22/h7-13,16-17,21,25H,5-6,14-15H2,1-4H3

InChI Key

ZILPIBYANAFGMS-UHFFFAOYSA-N

Smiles

CCC(C)N(CC(O)c1cccn1Cc1ccccc1Cl)C(C)CC

InChI

InChI=1S/C21H31ClN2O/c1-5-16(3)24(17(4)6-2)15-21(25)20-12-9-13-23(20)14-18-10-7-8-11-19(18)22/h7-13,16-17,21,25H,5-6,14-15H2,1-4H3

Property Name	Value
Molecular Formula	C21H31Cl1N2O1
Molecular Weight	362.21
AlogP	5.12
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	28.4
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C21H31Cl1N2O1

Molecular Weight

362.21

AlogP

5.12

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

9.0

Polar Surface Area

28.4

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	21363-18-8
NORMAN SUSDAT
FDA SRS	TPV54G6XBG
PubChem	65697
ChemSpider	59125.0

Resources

Reference

CAS NUMBER

21363-18-8

NORMAN SUSDAT

FDA SRS

TPV54G6XBG

PubChem

65697

ChemSpider

59125.0

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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