EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8ET970D66K
EPA CompTox	DTXSID20200727

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8ET970D66K

EPA CompTox

DTXSID20200727


InChI Key	QFSWEWNANAHUNE-UHFFFAOYSA-N
Smiles	COC(CCNCC=C)(c1ccccc1)c2ccccc2
InChI	InChI=1S/C19H23NO/c1-3-15-20-16-14-19(21-2,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h3-13,20H,1,14-16H2,2H3

InChI Key

QFSWEWNANAHUNE-UHFFFAOYSA-N

Smiles

COC(CCNCC=C)(c1ccccc1)c2ccccc2

InChI

InChI=1S/C19H23NO/c1-3-15-20-16-14-19(21-2,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h3-13,20H,1,14-16H2,2H3

Property Name	Value
Molecular Formula	C19H23N1O1
Molecular Weight	281.18
AlogP	3.74
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	21.26
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C19H23N1O1

Molecular Weight

281.18

AlogP

3.74

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

21.26

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	52742-40-2
NORMAN SUSDAT
FDA SRS	8ET970D66K

Resources

Reference

CAS NUMBER

52742-40-2

NORMAN SUSDAT

FDA SRS

8ET970D66K

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

ALIMADOL

Structure

Physicochemical Descriptors

Cross References