EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40932553

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40932553


InChI Key	KQRKDUSVAAFOOA-WZBLMQSHSA-N
Smiles	ClC(C=1C=CN=C2C=CC(OC)=CC21)C3N4CCC(C3)C(C=C)C4
InChI	InChI=1/C20H23ClN2O/c1-3-13-12-23-9-7-14(13)10-19(23)20(21)16-6-8-22-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20H,1,7,9-10,12H2,2H3

InChI Key

KQRKDUSVAAFOOA-WZBLMQSHSA-N

Smiles

ClC(C=1C=CN=C2C=CC(OC)=CC21)C3N4CCC(C3)C(C=C)C4

InChI

InChI=1/C20H23ClN2O/c1-3-13-12-23-9-7-14(13)10-19(23)20(21)16-6-8-22-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20H,1,7,9-10,12H2,2H3

Property Name	Value
Molecular Formula	C20H23ClN2O
Molecular Weight	342.15
AlogP	4.42
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	25.36
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C20H23ClN2O

Molecular Weight

342.15

AlogP

4.42

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

25.36

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	14528-48-4
NORMAN SUSDAT
PubChem	84495

Resources

Reference

CAS NUMBER

14528-48-4

NORMAN SUSDAT

PubChem

84495

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

(8A,9R)-9-CHLORO-6'-METHOXYCINCHONAN

Structure

Physicochemical Descriptors

Cross References