EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6W18MO1QR3
EPA CompTox	DTXSID90904947

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6W18MO1QR3

EPA CompTox

DTXSID90904947


InChI Key	YWGDOWXRIALTES-NRFANRHFSA-N
Smiles	O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1
InChI	InChI=1S/C21H25ClN2O3/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26)/t21-/m0/s1

InChI Key

YWGDOWXRIALTES-NRFANRHFSA-N

Smiles

O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1

InChI

InChI=1S/C21H25ClN2O3/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26)/t21-/m0/s1

Property Name	Value
Molecular Formula	C21H25ClN2O3
Molecular Weight	388.16
AlogP	4.17
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	62.66
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C21H25ClN2O3

Molecular Weight

388.16

AlogP

4.17

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

62.66

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	125602-71-3
NORMAN SUSDAT
FDA SRS	6W18MO1QR3
PubChem	164522

Resources

Reference

CAS NUMBER

125602-71-3

NORMAN SUSDAT

FDA SRS

6W18MO1QR3

PubChem

164522

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

TALION

Structure

Physicochemical Descriptors

Cross References