EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PL791XXJ7B
EPA CompTox	DTXSID8046294

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PL791XXJ7B

EPA CompTox

DTXSID8046294


InChI Key	DIDYGLSKVUKRRP-UHFFFAOYSA-N
Smiles	CCN(CC)CCOC(=O)C(C)(C1=CC=CC=C1)C1=CC=CC=C1
InChI	InChI=1S/C21H27NO2/c1-4-22(5-2)16-17-24-20(23)21(3,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15H,4-5,16-17H2,1-3H3

InChI Key

DIDYGLSKVUKRRP-UHFFFAOYSA-N

Smiles

CCN(CC)CCOC(=O)C(C)(C1=CC=CC=C1)C1=CC=CC=C1

InChI

InChI=1S/C21H27NO2/c1-4-22(5-2)16-17-24-20(23)21(3,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15H,4-5,16-17H2,1-3H3

Property Name	Value
Molecular Formula	C21H27NO2
Molecular Weight	325.2
AlogP	3.88
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	8.0
Polar Surface Area	29.54
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C21H27NO2

Molecular Weight

325.2

AlogP

3.88

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

8.0

Polar Surface Area

29.54

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	3563-01-7
NORMAN SUSDAT
FDA SRS	PL791XXJ7B
PubChem	71128
ChemSpider	64276.0

Resources

Reference

CAS NUMBER

3563-01-7

NORMAN SUSDAT

FDA SRS

PL791XXJ7B

PubChem

71128

ChemSpider

64276.0

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

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