EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9973I7EX5X
EPA CompTox	DTXSID90869481

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9973I7EX5X

EPA CompTox

DTXSID90869481


InChI Key	UGBNNXAIXQVUOI-UHFFFAOYSA-N
Smiles	CC(C(=O)OCC(=O)N1CCN(C)CC1)c2ccc(cc2)c3ccccc3Cl
InChI	InChI=1S/C22H25ClN2O3/c1-16(22(27)28-15-21(26)25-13-11-24(2)12-14-25)17-7-9-18(10-8-17)19-5-3-4-6-20(19)23/h3-10,16H,11-15H2,1-2H3

InChI Key

UGBNNXAIXQVUOI-UHFFFAOYSA-N

Smiles

CC(C(=O)OCC(=O)N1CCN(C)CC1)c2ccc(cc2)c3ccccc3Cl

InChI

InChI=1S/C22H25ClN2O3/c1-16(22(27)28-15-21(26)25-13-11-24(2)12-14-25)17-7-9-18(10-8-17)19-5-3-4-6-20(19)23/h3-10,16H,11-15H2,1-2H3

Property Name	Value
Molecular Formula	C22H25Cl1N2O3
Molecular Weight	400.16
AlogP	3.43
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	5.0
Polar Surface Area	49.85
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C22H25Cl1N2O3

Molecular Weight

400.16

AlogP

3.43

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

5.0

Polar Surface Area

49.85

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	108210-73-7
NORMAN SUSDAT
FDA SRS	9973I7EX5X

Resources

Reference

CAS NUMBER

108210-73-7

NORMAN SUSDAT

FDA SRS

9973I7EX5X

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

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Structure

Physicochemical Descriptors

Cross References