EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	349S2ZHF05
EPA CompTox	DTXSID00235032

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

349S2ZHF05

EPA CompTox

DTXSID00235032


InChI Key	OXAUOBQMCDIVPQ-IOXNKQMXSA-N
Smiles	CC(=O)OCCN1CCN(CC/C=C2/c3c(Sc4c2cc(Cl)cc4)cccc3)CC1
InChI	InChI=1S/C24H27ClN2O2S/c1-18(28)29-16-15-27-13-11-26(12-14-27)10-4-6-20-21-5-2-3-7-23(21)30-24-9-8-19(25)17-22(20)24/h2-3,5-9,17H,4,10-16H2,1H3/b20-6-

InChI Key

OXAUOBQMCDIVPQ-IOXNKQMXSA-N

Smiles

CC(=O)OCCN1CCN(CC/C=C2/c3c(Sc4c2cc(Cl)cc4)cccc3)CC1

InChI

InChI=1S/C24H27ClN2O2S/c1-18(28)29-16-15-27-13-11-26(12-14-27)10-4-6-20-21-5-2-3-7-23(21)30-24-9-8-19(25)17-22(20)24/h2-3,5-9,17H,4,10-16H2,1H3/b20-6-

Property Name	Value
Molecular Formula	C24H27Cl1N2O2S1
Molecular Weight	442.15
AlogP	4.81
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	6.0
Polar Surface Area	32.78
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C24H27Cl1N2O2S1

Molecular Weight

442.15

AlogP

4.81

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

6.0

Polar Surface Area

32.78

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	85721-05-7
NORMAN SUSDAT
FDA SRS	349S2ZHF05
PubChem	6436640
ChemSpider	83430.0

Resources

Reference

CAS NUMBER

85721-05-7

NORMAN SUSDAT

FDA SRS

349S2ZHF05

PubChem

6436640

ChemSpider

83430.0

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

ZUCLOPENTHIXOL ACETATE

Structure

Physicochemical Descriptors

Cross References