EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2S514OZH3B
EPA CompTox	DTXSID70156225

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2S514OZH3B

EPA CompTox

DTXSID70156225


InChI Key	CDONPRYEWWPREK-UHFFFAOYSA-N
Smiles	C1CN(CCN1CCCCOC2=CC3=C(C=C2)C=CC(=O)N3)C4=C(C(=CC=C4)Cl)Cl
InChI	InChI=1S/C23H25Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-9,16H,1-2,10-15H2,(H,26,29)

InChI Key

CDONPRYEWWPREK-UHFFFAOYSA-N

Smiles

C1CN(CCN1CCCCOC2=CC3=C(C=C2)C=CC(=O)N3)C4=C(C(=CC=C4)Cl)Cl

InChI

InChI=1S/C23H25Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-9,16H,1-2,10-15H2,(H,26,29)

Property Name	Value
Molecular Formula	C23H25Cl2N3O2
Molecular Weight	445.13
AlogP	5.23
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	48.83
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C23H25Cl2N3O2

Molecular Weight

445.13

AlogP

5.23

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

48.83

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	129722-25-4
NORMAN SUSDAT
FDA SRS	2S514OZH3B
PubChem	10114519
ChemSpider	8290042.0

Resources

Reference

CAS NUMBER

129722-25-4

NORMAN SUSDAT

FDA SRS

2S514OZH3B

PubChem

10114519

ChemSpider

8290042.0

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

DEHYDROARIPIPRAZOLE

Structure

Physicochemical Descriptors

Cross References