EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	7BJ3V657VC
EPA CompTox	DTXSID90892436

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

7BJ3V657VC

EPA CompTox

DTXSID90892436


InChI Key	JUOZATSMKDYYGH-UHFFFAOYSA-N
Smiles	Cl.BrC1=CC=C(C=C1)C(OCCN(C)C)(C=2C=CC=CC2)C
InChI	InChI=1/C18H22BrNO.ClH/c1-18(21-14-13-20(2)3,15-7-5-4-6-8-15)16-9-11-17(19)12-10-16;/h4-12H,13-14H2,1-3H3;1H

InChI Key

JUOZATSMKDYYGH-UHFFFAOYSA-N

Smiles

Cl.BrC1=CC=C(C=C1)C(OCCN(C)C)(C=2C=CC=CC2)C

InChI

InChI=1/C18H22BrNO.ClH/c1-18(21-14-13-20(2)3,15-7-5-4-6-8-15)16-9-11-17(19)12-10-16;/h4-12H,13-14H2,1-3H3;1H

Property Name	Value
Molecular Formula	C18H22BrNO
Molecular Weight	383.07
AlogP	4.71
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	12.47
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C18H22BrNO

Molecular Weight

383.07

AlogP

4.71

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

12.47

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	13977-28-1
NORMAN SUSDAT
FDA SRS	7BJ3V657VC
PubChem	19105

Resources

Reference

CAS NUMBER

13977-28-1

NORMAN SUSDAT

FDA SRS

7BJ3V657VC

PubChem

19105

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

EMBRAMINE HYDROCHLORIDE

Structure

Physicochemical Descriptors

Cross References