EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	R0E29C6K2K
EPA CompTox	DTXSID00148936

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

R0E29C6K2K

EPA CompTox

DTXSID00148936


InChI Key	OHXVYXBOJDDYJS-UHFFFAOYSA-N
Smiles	COC1=CC(=C(C=C1CN2CCNCC2)OC)Br
InChI	InChI=1S/C13H19BrN2O2/c1-17-12-8-11(14)13(18-2)7-10(12)9-16-5-3-15-4-6-16/h7-8,15H,3-6,9H2,1-2H3

InChI Key

OHXVYXBOJDDYJS-UHFFFAOYSA-N

Smiles

COC1=CC(=C(C=C1CN2CCNCC2)OC)Br

InChI

InChI=1S/C13H19BrN2O2/c1-17-12-8-11(14)13(18-2)7-10(12)9-16-5-3-15-4-6-16/h7-8,15H,3-6,9H2,1-2H3

Property Name	Value
Molecular Formula	C13H19Br1N2O2
Molecular Weight	314.06
AlogP	1.87
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	33.73
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C13H19Br1N2O2

Molecular Weight

314.06

AlogP

1.87

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

33.73

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	1094424-37-9
NORMAN SUSDAT
FDA SRS	R0E29C6K2K
PubChem	43090477
ChemSpider	26234933.0

Resources

Reference

CAS NUMBER

1094424-37-9

NORMAN SUSDAT

FDA SRS

R0E29C6K2K

PubChem

43090477

ChemSpider

26234933.0

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

2C-B-BZP

Structure

Physicochemical Descriptors

Cross References