EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6G3OCF528J

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6G3OCF528J


InChI Key	VBSPHZOBAOWFCL-UHFFFAOYSA-N
Smiles	CC(OCCN1CCCCCC1)(c2ccccc2)c3ccc(Cl)cc3
InChI	InChI=1S/C22H28ClNO/c1-22(19-9-5-4-6-10-19,20-11-13-21(23)14-12-20)25-18-17-24-15-7-2-3-8-16-24/h4-6,9-14H,2-3,7-8,15-18H2,1H3

InChI Key

VBSPHZOBAOWFCL-UHFFFAOYSA-N

Smiles

CC(OCCN1CCCCCC1)(c2ccccc2)c3ccc(Cl)cc3

InChI

InChI=1S/C22H28ClNO/c1-22(19-9-5-4-6-10-19,20-11-13-21(23)14-12-20)25-18-17-24-15-7-2-3-8-16-24/h4-6,9-14H,2-3,7-8,15-18H2,1H3

Property Name	Value
Molecular Formula	C22H28Cl1N1O1
Molecular Weight	357.19
AlogP	5.5
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	12.47
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C22H28Cl1N1O1

Molecular Weight

357.19

AlogP

5.5

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

12.47

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	64294-95-7
NORMAN SUSDAT
FDA SRS	6G3OCF528J

Resources

Reference

CAS NUMBER

64294-95-7

NORMAN SUSDAT

FDA SRS

6G3OCF528J

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

SETASTINE

Structure

Physicochemical Descriptors

Cross References