EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	R3K4503MV7
EPA CompTox	DTXSID1022716

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

R3K4503MV7

EPA CompTox

DTXSID1022716


InChI Key	JABDOYKGZCPHPX-XSCYYCMVSA-M
Smiles	[Br-].O=C(OC1CC2CCC(C1)[N+]2(C)CC3=CC=C(OCCCC)C=C3)C(C=4C=CC=CC4)CO
InChI	InChI=1/C28H38NO4.BrH/c1-3-4-16-32-25-14-10-21(11-15-25)19-29(2)23-12-13-24(29)18-26(17-23)33-28(31)27(20-30)22-8-6-5-7-9-22;/h5-11,14-15,23-24,26-27,30H,3-4,12-13,16-20H2,1-2H3;1H/q+1;/p-1

InChI Key

JABDOYKGZCPHPX-XSCYYCMVSA-M

Smiles

[Br-].O=C(OC1CC2CCC(C1)[N+]2(C)CC3=CC=C(OCCCC)C=C3)C(C=4C=CC=CC4)CO

InChI

InChI=1/C28H38NO4.BrH/c1-3-4-16-32-25-14-10-21(11-15-25)19-29(2)23-12-13-24(29)18-26(17-23)33-28(31)27(20-30)22-8-6-5-7-9-22;/h5-11,14-15,23-24,26-27,30H,3-4,12-13,16-20H2,1-2H3;1H/q+1;/p-1

Property Name	Value
Molecular Formula	C28H38NO4
Molecular Weight	531.2
AlogP	1.83
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	10.0
Polar Surface Area	55.76
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C28H38NO4

Molecular Weight

531.2

AlogP

1.83

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

10.0

Polar Surface Area

55.76

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	29025-14-7
NORMAN SUSDAT
FDA SRS	R3K4503MV7
PubChem	2488

Resources

Reference

CAS NUMBER

29025-14-7

NORMAN SUSDAT

FDA SRS

R3K4503MV7

PubChem

2488

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

BUTROPIUM BROMIDE

Structure

Physicochemical Descriptors

Cross References