EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	IO7663S6D3
EPA CompTox	DTXSID60233630

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

IO7663S6D3

EPA CompTox

DTXSID60233630


InChI Key	LRMJAFKKJLRDLE-UHFFFAOYSA-N
Smiles	c1ccc(C(c2ccccc2)N2CCN(CCCC3(c4ccccc4)OCCO3)CC2)cc1
InChI	InChI=1S/C29H34N2O2/c1-4-11-25(12-5-1)28(26-13-6-2-7-14-26)31-21-19-30(20-22-31)18-10-17-29(32-23-24-33-29)27-15-8-3-9-16-27/h1-9,11-16,28H,10,17-24H2

InChI Key

LRMJAFKKJLRDLE-UHFFFAOYSA-N

Smiles

c1ccc(C(c2ccccc2)N2CCN(CCCC3(c4ccccc4)OCCO3)CC2)cc1

InChI

InChI=1S/C29H34N2O2/c1-4-11-25(12-5-1)28(26-13-6-2-7-14-26)31-21-19-30(20-22-31)18-10-17-29(32-23-24-33-29)27-15-8-3-9-16-27/h1-9,11-16,28H,10,17-24H2

Property Name	Value
Molecular Formula	C29H34N2O2
Molecular Weight	442.26
AlogP	5.07
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	8.0
Polar Surface Area	24.94
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C29H34N2O2

Molecular Weight

442.26

AlogP

5.07

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

8.0

Polar Surface Area

24.94

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	84625-59-2
NORMAN SUSDAT
FDA SRS	IO7663S6D3
PubChem	55285

Resources

Reference

CAS NUMBER

84625-59-2

NORMAN SUSDAT

FDA SRS

IO7663S6D3

PubChem

55285

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

DOTARIZINE

Structure

Physicochemical Descriptors

Cross References