EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TSS9KIZ5OG

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TSS9KIZ5OG


InChI Key	QRUAPADZILXULG-WKIKZPBSSA-N
Smiles	CCCCCCCCCC(=O)OCCN1CCN(CCC=C/2c3ccccc3Sc4ccc(Cl)cc24)CC1
InChI	InChI=1S/C32H43ClN2O2S/c1-2-3-4-5-6-7-8-15-32(36)37-24-23-35-21-19-34(20-22-35)18-11-13-27-28-12-9-10-14-30(28)38-31-17-16-26(33)25-29(27)31/h9-10,12-14,16-17,25H,2-8,11,15,18-24H2,1H3/b27-13-

InChI Key

QRUAPADZILXULG-WKIKZPBSSA-N

Smiles

CCCCCCCCCC(=O)OCCN1CCN(CCC=C/2c3ccccc3Sc4ccc(Cl)cc24)CC1

InChI

InChI=1S/C32H43ClN2O2S/c1-2-3-4-5-6-7-8-15-32(36)37-24-23-35-21-19-34(20-22-35)18-11-13-27-28-12-9-10-14-30(28)38-31-17-16-26(33)25-29(27)31/h9-10,12-14,16-17,25H,2-8,11,15,18-24H2,1H3/b27-13-

Property Name	Value
Molecular Formula	C32H43Cl1N2O2S1
Molecular Weight	554.27
AlogP	7.93
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	14.0
Polar Surface Area	32.78
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C32H43Cl1N2O2S1

Molecular Weight

554.27

AlogP

7.93

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

14.0

Polar Surface Area

32.78

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	64053-00-5
NORMAN SUSDAT
FDA SRS	TSS9KIZ5OG

Resources

Reference

CAS NUMBER

64053-00-5

NORMAN SUSDAT

FDA SRS

TSS9KIZ5OG

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

ZUCLOPENTHIXOL DECANOATE

Structure

Physicochemical Descriptors

Cross References