EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CI1S3XAK7O
EPA CompTox	DTXSID30864793

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CI1S3XAK7O

EPA CompTox

DTXSID30864793


InChI Key	VUFOCTSXHUWGPW-UHFFFAOYSA-N
Smiles	c1ccc(cc1)C(c2ccc(cc2)Cl)N3CCN(CC3)CCOCCOCCO
InChI	InChI=1S/C23H31ClN2O3/c24-22-8-6-21(7-9-22)23(20-4-2-1-3-5-20)26-12-10-25(11-13-26)14-16-28-18-19-29-17-15-27/h1-9,23,27H,10-19H2

InChI Key

VUFOCTSXHUWGPW-UHFFFAOYSA-N

Smiles

c1ccc(cc1)C(c2ccc(cc2)Cl)N3CCN(CC3)CCOCCOCCO

InChI

InChI=1S/C23H31ClN2O3/c24-22-8-6-21(7-9-22)23(20-4-2-1-3-5-20)26-12-10-25(11-13-26)14-16-28-18-19-29-17-15-27/h1-9,23,27H,10-19H2

Property Name	Value
Molecular Formula	C23H31ClN2O3
Molecular Weight	418.2
AlogP	3.07
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	11.0
Polar Surface Area	45.17
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C23H31ClN2O3

Molecular Weight

418.2

AlogP

3.07

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

11.0

Polar Surface Area

45.17

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	17692-34-1
NORMAN SUSDAT
FDA SRS	CI1S3XAK7O
PubChem	63345
ChemSpider	57011.0

Resources

Reference

CAS NUMBER

17692-34-1

NORMAN SUSDAT

FDA SRS

CI1S3XAK7O

PubChem

63345

ChemSpider

57011.0

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

ETODROXIZINE

Structure

Physicochemical Descriptors

Cross References