EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID701004898

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID701004898


InChI Key	KDVPCCLIBMLEJG-UHFFFAOYSA-N
Smiles	[Br-].O=C(C=1C=CC=CC1)C2=CC=C(OCC[N+](CC)(CC)CC)C=C2O
InChI	InChI=1/C21H27NO3.BrH/c1-4-22(5-2,6-3)14-15-25-18-12-13-19(20(23)16-18)21(24)17-10-8-7-9-11-17;/h7-13,16H,4-6,14-15H2,1-3H3;1H

InChI Key

KDVPCCLIBMLEJG-UHFFFAOYSA-N

Smiles

[Br-].O=C(C=1C=CC=CC1)C2=CC=C(OCC[N+](CC)(CC)CC)C=C2O

InChI

InChI=1/C21H27NO3.BrH/c1-4-22(5-2,6-3)14-15-25-18-12-13-19(20(23)16-18)21(24)17-10-8-7-9-11-17;/h7-13,16H,4-6,14-15H2,1-3H3;1H

Property Name	Value
Molecular Formula	C21H28NO3
Molecular Weight	421.13
AlogP	3.82
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	9.0
Polar Surface Area	49.36
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C21H28NO3

Molecular Weight

421.13

AlogP

3.82

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

9.0

Polar Surface Area

49.36

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	84604-79-5
NORMAN SUSDAT
PubChem	3019997

Resources

Reference

CAS NUMBER

84604-79-5

NORMAN SUSDAT

PubChem

3019997

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

[2-(4-BENZOYL-3-HYDROXYPHENOXY)ETHYL]TRIETHYLAMMONIUM BROMIDE

Structure

Physicochemical Descriptors

Cross References