EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PEL7G6VRZ2
EPA CompTox	DTXSID30191697

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PEL7G6VRZ2

EPA CompTox

DTXSID30191697


InChI Key	LOHNHQLZFYCAEQ-UHFFFAOYSA-N
Smiles	OCCN1CCCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1
InChI	InChI=1S/C23H28F3N3OS/c24-23(25,26)18-7-8-22-20(17-18)29(19-5-1-2-6-21(19)31-22)12-4-11-27-9-3-10-28(14-13-27)15-16-30/h1-2,5-8,17,30H,3-4,9-16H2

InChI Key

LOHNHQLZFYCAEQ-UHFFFAOYSA-N

Smiles

OCCN1CCCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1

InChI

InChI=1S/C23H28F3N3OS/c24-23(25,26)18-7-8-22-20(17-18)29(19-5-1-2-6-21(19)31-22)12-4-11-27-9-3-10-28(14-13-27)15-16-30/h1-2,5-8,17,30H,3-4,9-16H2

Property Name	Value
Molecular Formula	C23H28F3N3O1S1
Molecular Weight	451.19
AlogP	4.7
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	29.95
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C23H28F3N3O1S1

Molecular Weight

451.19

AlogP

4.7

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

29.95

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	3833-99-6
NORMAN SUSDAT
FDA SRS	PEL7G6VRZ2
PubChem	19687
ChemSpider	18545.0

Resources

Reference

CAS NUMBER

3833-99-6

NORMAN SUSDAT

FDA SRS

PEL7G6VRZ2

PubChem

19687

ChemSpider

18545.0

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

HOMOFENAZINE

Structure

Physicochemical Descriptors

Cross References