EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	QWK86805EB
EPA CompTox	DTXSID20189664

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

QWK86805EB

EPA CompTox

DTXSID20189664


InChI Key	UGYPGJCVNPPUPE-UHFFFAOYSA-N
Smiles	CN1CCC(CC1)OC(=O)C(O)(c1ccccc1)c1ccccc1
InChI	InChI=1S/C20H23NO3/c1-21-14-12-18(13-15-21)24-19(22)20(23,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18,23H,12-15H2,1H3

InChI Key

UGYPGJCVNPPUPE-UHFFFAOYSA-N

Smiles

CN1CCC(CC1)OC(=O)C(O)(c1ccccc1)c1ccccc1

InChI

InChI=1S/C20H23NO3/c1-21-14-12-18(13-15-21)24-19(22)20(23,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18,23H,12-15H2,1H3

Property Name	Value
Molecular Formula	C20H23N1O3
Molecular Weight	325.17
AlogP	2.56
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	49.77
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C20H23N1O3

Molecular Weight

325.17

AlogP

2.56

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

49.77

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	3608-67-1
NORMAN SUSDAT
FDA SRS	QWK86805EB
PubChem	77157
ChemSpider	65077.0

Resources

Reference

CAS NUMBER

3608-67-1

NORMAN SUSDAT

FDA SRS

QWK86805EB

PubChem

77157

ChemSpider

65077.0

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, 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