EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9XWF3530OG
EPA CompTox	DTXSID20866923

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9XWF3530OG

EPA CompTox

DTXSID20866923


InChI Key	NRTGWAAGLRTUJZ-UHFFFAOYSA-N
Smiles	[Cl-].CCCCN(CCCC)CCCOc1ccc(cc1)C(=O)c2n3ccccc3cc2CC.[H+]
InChI	InChI=1S/C28H38N2O2/c1-4-7-17-29(18-8-5-2)19-11-21-32-26-15-13-24(14-16-26)28(31)27-23(6-3)22-25-12-9-10-20-30(25)27/h9-10,12-16,20,22H,4-8,11,17-19,21H2,1-3H3

InChI Key

NRTGWAAGLRTUJZ-UHFFFAOYSA-N

Smiles

[Cl-].CCCCN(CCCC)CCCOc1ccc(cc1)C(=O)c2n3ccccc3cc2CC.[H+]

InChI

InChI=1S/C28H38N2O2/c1-4-7-17-29(18-8-5-2)19-11-21-32-26-15-13-24(14-16-26)28(31)27-23(6-3)22-25-12-9-10-20-30(25)27/h9-10,12-16,20,22H,4-8,11,17-19,21H2,1-3H3

Property Name	Value
Molecular Formula	C28H38N2O2
Molecular Weight	434.29
AlogP	6.4
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	14.0
Polar Surface Area	33.95
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C28H38N2O2

Molecular Weight

434.29

AlogP

6.4

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

14.0

Polar Surface Area

33.95

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	62228-20-0
NORMAN SUSDAT
FDA SRS	9XWF3530OG

Resources

Reference

CAS NUMBER

62228-20-0

NORMAN SUSDAT

FDA SRS

9XWF3530OG

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

BUTOPROZINE

Structure

Physicochemical Descriptors

Cross References