EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	UO003HH66V
EPA CompTox	DTXSID90190348

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

UO003HH66V

EPA CompTox

DTXSID90190348


InChI Key	KMICWMXRUOETFR-UHFFFAOYSA-N
Smiles	CCN(CC)CCOc1ccc(cc1)C(=O)CCc2ccccc2
InChI	InChI=1S/C21H27NO2/c1-3-22(4-2)16-17-24-20-13-11-19(12-14-20)21(23)15-10-18-8-6-5-7-9-18/h5-9,11-14H,3-4,10,15-17H2,1-2H3

InChI Key

KMICWMXRUOETFR-UHFFFAOYSA-N

Smiles

CCN(CC)CCOc1ccc(cc1)C(=O)CCc2ccccc2

InChI

InChI=1S/C21H27NO2/c1-3-22(4-2)16-17-24-20-13-11-19(12-14-20)21(23)15-10-18-8-6-5-7-9-18/h5-9,11-14H,3-4,10,15-17H2,1-2H3

Property Name	Value
Molecular Formula	C21H27N1O2
Molecular Weight	325.2
AlogP	4.22
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	10.0
Polar Surface Area	29.54
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C21H27N1O2

Molecular Weight

325.2

AlogP

4.22

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

10.0

Polar Surface Area

29.54

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	3686-78-0
NORMAN SUSDAT
FDA SRS	UO003HH66V

Resources

Reference

CAS NUMBER

3686-78-0

NORMAN SUSDAT

FDA SRS

UO003HH66V

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

DIETIFEN

Structure

Physicochemical Descriptors

Cross References