EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	2AFK8FCD4R
EPA CompTox	DTXSID60186859

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

2AFK8FCD4R

EPA CompTox

DTXSID60186859


InChI Key	RSDBEODKTNUEMS-UHFFFAOYSA-N
Smiles	Cl.CCC(CC)COC(C(=O)OCCN(C)C)(c1ccccc1)c1ccccc1
InChI	InChI=1S/C24H33NO3/c1-5-20(6-2)19-28-24(21-13-9-7-10-14-21,22-15-11-8-12-16-22)23(26)27-18-17-25(3)4/h7-16,20H,5-6,17-19H2,1-4H3

InChI Key

RSDBEODKTNUEMS-UHFFFAOYSA-N

Smiles

Cl.CCC(CC)COC(C(=O)OCCN(C)C)(c1ccccc1)c1ccccc1

InChI

InChI=1S/C24H33NO3/c1-5-20(6-2)19-28-24(21-13-9-7-10-14-21,22-15-11-8-12-16-22)23(26)27-18-17-25(3)4/h7-16,20H,5-6,17-19H2,1-4H3

Property Name	Value
Molecular Formula	C24H33N1O3
Molecular Weight	383.25
AlogP	4.49
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	11.0
Polar Surface Area	38.77
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C24H33N1O3

Molecular Weight

383.25

AlogP

4.49

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

11.0

Polar Surface Area

38.77

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	3321-06-0
NORMAN SUSDAT
FDA SRS	2AFK8FCD4R
PubChem	9866796
ChemSpider	17682.0

Resources

Reference

CAS NUMBER

3321-06-0

NORMAN SUSDAT

FDA SRS

2AFK8FCD4R

PubChem

9866796

ChemSpider

17682.0

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

DENAVERINE HYDROCHLORIDE

Structure

Physicochemical Descriptors

Cross References