EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Salt-form
UNII	RLI45Z99RB
EPA CompTox	DTXSID5045419

Keyword(s):

Human Neurotoxin

Molecule Category

Salt-form

UNII

RLI45Z99RB

EPA CompTox

DTXSID5045419


InChI Key	SGZRQMALQBXAIQ-UHFFFAOYSA-N
Smiles	Br.CC(CC1=CC=C(O)C=C1)NCC(O)C1=CC(O)=CC(O)=C1
InChI	InChI=1/C17H21NO4.BrH/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13;/h2-5,7-9,11,17-22H,6,10H2,1H3;1H

InChI Key

SGZRQMALQBXAIQ-UHFFFAOYSA-N

Smiles

Br.CC(CC1=CC=C(O)C=C1)NCC(O)C1=CC(O)=CC(O)=C1

InChI

InChI=1/C17H21NO4.BrH/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13;/h2-5,7-9,11,17-22H,6,10H2,1H3;1H

Property Name	Value
Molecular Formula	C17H22BrNO4
Molecular Weight	383.07
AlogP	2.64
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	6.0
Polar Surface Area	92.95
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C17H22BrNO4

Molecular Weight

383.07

AlogP

2.64

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

6.0

Polar Surface Area

92.95

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	36369-23-0
NORMAN SUSDAT
FDA SRS	RLI45Z99RB

Resources

Reference

CAS NUMBER

36369-23-0

NORMAN SUSDAT

FDA SRS

RLI45Z99RB

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

FENOTEROL HYDROBROMIDE

Structure

Physicochemical Descriptors

Cross References