EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1RZ4ML637I
EPA CompTox	DTXSID30866474

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1RZ4ML637I

EPA CompTox

DTXSID30866474


InChI Key	SZQLTQPHXXXMNC-UHFFFAOYSA-N
Smiles	CN(CCC1c2ccccc2COc3ccccc13)CC(O)COc4ccccc4
InChI	InChI=1S/C26H29NO3/c1-27(17-21(28)19-29-22-10-3-2-4-11-22)16-15-24-23-12-6-5-9-20(23)18-30-26-14-8-7-13-25(24)26/h2-14,21,24,28H,15-19H2,1H3

InChI Key

SZQLTQPHXXXMNC-UHFFFAOYSA-N

Smiles

CN(CCC1c2ccccc2COc3ccccc13)CC(O)COc4ccccc4

InChI

InChI=1S/C26H29NO3/c1-27(17-21(28)19-29-22-10-3-2-4-11-22)16-15-24-23-12-6-5-9-20(23)18-30-26-14-8-7-13-25(24)26/h2-14,21,24,28H,15-19H2,1H3

Property Name	Value
Molecular Formula	C26H29N1O3
Molecular Weight	403.21
AlogP	4.47
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	41.93
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C26H29N1O3

Molecular Weight

403.21

AlogP

4.47

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

41.93

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	55286-56-1
NORMAN SUSDAT
FDA SRS	1RZ4ML637I

Resources

Reference

CAS NUMBER

55286-56-1

NORMAN SUSDAT

FDA SRS

1RZ4ML637I

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

DOXAMINOL

Structure

Physicochemical Descriptors

Cross References