EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4D65PBX0VK
EPA CompTox	DTXSID5057759

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4D65PBX0VK

EPA CompTox

DTXSID5057759


InChI Key	RHUWRJWFHUKVED-UHFFFAOYSA-N
Smiles	CCOC(C(=O)OCCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
InChI	InChI=1S/C20H25NO3/c1-4-24-20(17-11-7-5-8-12-17,18-13-9-6-10-14-18)19(22)23-16-15-21(2)3/h5-14H,4,15-16H2,1-3H3

InChI Key

RHUWRJWFHUKVED-UHFFFAOYSA-N

Smiles

CCOC(C(=O)OCCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1

InChI

InChI=1S/C20H25NO3/c1-4-24-20(17-11-7-5-8-12-17,18-13-9-6-10-14-18)19(22)23-16-15-21(2)3/h5-14H,4,15-16H2,1-3H3

Property Name	Value
Molecular Formula	C20H25NO3
Molecular Weight	327.18
AlogP	3.07
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	8.0
Polar Surface Area	38.77
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C20H25NO3

Molecular Weight

327.18

AlogP

3.07

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

8.0

Polar Surface Area

38.77

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	509-78-4
NORMAN SUSDAT
FDA SRS	4D65PBX0VK

Resources

Reference

CAS NUMBER

509-78-4

NORMAN SUSDAT

FDA SRS

4D65PBX0VK

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

DIMENOXADOL

Structure

Physicochemical Descriptors

Cross References