EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	R8DWN01P1M
EPA CompTox	DTXSID40217897

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

R8DWN01P1M

EPA CompTox

DTXSID40217897


InChI Key	UFDJFJYMMIZKLG-KBPBESRZSA-N
Smiles	CN(C)[C@H]1CCCC[C@@H]1NC(=O)c2ccc(Br)cc2.OC(=O)C=C/C(O)=O
InChI	InChI=1S/C15H21BrN2O/c1-18(2)14-6-4-3-5-13(14)17-15(19)11-7-9-12(16)10-8-11/h7-10,13-14H,3-6H2,1-2H3,(H,17,19)/t13-,14-/m0/s1

InChI Key

UFDJFJYMMIZKLG-KBPBESRZSA-N

Smiles

CN(C)[C@H]1CCCC[C@@H]1NC(=O)c2ccc(Br)cc2.OC(=O)C=C/C(O)=O

InChI

InChI=1S/C15H21BrN2O/c1-18(2)14-6-4-3-5-13(14)17-15(19)11-7-9-12(16)10-8-11/h7-10,13-14H,3-6H2,1-2H3,(H,17,19)/t13-,14-/m0/s1

Property Name	Value
Molecular Formula	C15H21Br1N2O1
Molecular Weight	324.08
AlogP	3.05
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	32.34
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C15H21Br1N2O1

Molecular Weight

324.08

AlogP

3.05

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

32.34

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	67579-24-2
NORMAN SUSDAT
FDA SRS	R8DWN01P1M

Resources

Reference

CAS NUMBER

67579-24-2

NORMAN SUSDAT

FDA SRS

R8DWN01P1M

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

BROMADOLINE

Structure

Physicochemical Descriptors

Cross References