EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Y6911BZ2UL
EPA CompTox	DTXSID70158820

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Y6911BZ2UL

EPA CompTox

DTXSID70158820


InChI Key	OZCYJKDWRUIFFE-UHFFFAOYSA-N
Smiles	CCCCCn1cc(C(=O)c2ccc(OC)cc2)c2ccccc12
InChI	InChI=1S/C21H23NO2/c1-3-4-7-14-22-15-19(18-8-5-6-9-20(18)22)21(23)16-10-12-17(24-2)13-11-16/h5-6,8-13,15H,3-4,7,14H2,1-2H3

InChI Key

OZCYJKDWRUIFFE-UHFFFAOYSA-N

Smiles

CCCCCn1cc(C(=O)c2ccc(OC)cc2)c2ccccc12

InChI

InChI=1S/C21H23NO2/c1-3-4-7-14-22-15-19(18-8-5-6-9-20(18)22)21(23)16-10-12-17(24-2)13-11-16/h5-6,8-13,15H,3-4,7,14H2,1-2H3

Property Name	Value
Molecular Formula	C21H23N1O2
Molecular Weight	321.17
AlogP	5.07
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	7.0
Polar Surface Area	31.23
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C21H23N1O2

Molecular Weight

321.17

AlogP

5.07

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

7.0

Polar Surface Area

31.23

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	1345966-78-0
NORMAN SUSDAT
FDA SRS	Y6911BZ2UL
PubChem	56841530
ChemSpider	24769418.0

Resources

Reference

CAS NUMBER

1345966-78-0

NORMAN SUSDAT

FDA SRS

Y6911BZ2UL

PubChem

56841530

ChemSpider

24769418.0

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

RCS-4

Structure

Physicochemical Descriptors

Cross References