EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	52CP80V8FY
EPA CompTox	DTXSID00235557

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

52CP80V8FY

EPA CompTox

DTXSID00235557


InChI Key	YDINKDBAZJOSLV-UHFFFAOYSA-N
Smiles	CCCCCn1cc(C(=O)Cc2ccccc2Cl)c2ccccc12
InChI	InChI=1S/C21H22ClNO/c1-2-3-8-13-23-15-18(17-10-5-7-12-20(17)23)21(24)14-16-9-4-6-11-19(16)22/h4-7,9-12,15H,2-3,8,13-14H2,1H3

InChI Key

YDINKDBAZJOSLV-UHFFFAOYSA-N

Smiles

CCCCCn1cc(C(=O)Cc2ccccc2Cl)c2ccccc12

InChI

InChI=1S/C21H22ClNO/c1-2-3-8-13-23-15-18(17-10-5-7-12-20(17)23)21(24)14-16-9-4-6-11-19(16)22/h4-7,9-12,15H,2-3,8,13-14H2,1H3

Property Name	Value
Molecular Formula	C21H22Cl1N1O1
Molecular Weight	339.14
AlogP	5.91
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	22.0
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C21H22Cl1N1O1

Molecular Weight

339.14

AlogP

5.91

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

22.0

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	864445-54-5
NORMAN SUSDAT
FDA SRS	52CP80V8FY
PubChem	44397500
ChemSpider	23256082.0

Resources

Reference

CAS NUMBER

864445-54-5

NORMAN SUSDAT

FDA SRS

52CP80V8FY

PubChem

44397500

ChemSpider

23256082.0

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

JWH-203

Structure

Physicochemical Descriptors

Cross References