EcoDrugPlus


Synonyms	Arotinolol Arotinolol hydrochloride NSC-317940
Status
Molecule Category	Free-form
UNII	394E3P3B99
EPA CompTox	DTXSID3022619

Synonyms

Arotinolol

Arotinolol hydrochloride

NSC-317940

Status

Molecule Category

Free-form

UNII

394E3P3B99

EPA CompTox

DTXSID3022619


InChI Key	BHIAIPWSVYSKJS-UHFFFAOYSA-N
Smiles	CC(C)(C)NCC(O)CSc1nc(-c2ccc(C(N)=O)s2)cs1
InChI	InChI=1S/C15H21N3O2S3/c1-15(2,3)17-6-9(19)7-21-14-18-10(8-22-14)11-4-5-12(23-11)13(16)20/h4-5,8-9,17,19H,6-7H2,1-3H3,(H2,16,20)

InChI Key

BHIAIPWSVYSKJS-UHFFFAOYSA-N

Smiles

CC(C)(C)NCC(O)CSc1nc(-c2ccc(C(N)=O)s2)cs1

InChI

InChI=1S/C15H21N3O2S3/c1-15(2,3)17-6-9(19)7-21-14-18-10(8-22-14)11-4-5-12(23-11)13(16)20/h4-5,8-9,17,19H,6-7H2,1-3H3,(H2,16,20)

Property Name	Value
Molecular Formula	C15H21N3O2S3
Molecular Weight	371.55
AlogP	2.81
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	7.0
Polar Surface Area	88.24
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C15H21N3O2S3

Molecular Weight

371.55

AlogP

2.81

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

7.0

Polar Surface Area

88.24

Molecular species

BASE

Aromatic Rings

2.0

Heavy Atoms

23.0

Resources	Reference
ChEBI	135569
ChEMBL	CHEMBL93298
DrugBank	DB09204
DrugCentral	243
FDA SRS	394E3P3B99
PubChem	2239
SureChEMBL	SCHEMBL80713

Resources

Reference

ChEBI

ChEMBL

DrugBank

DrugCentral

FDA SRS

PubChem

SureChEMBL

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

AROTINOLOL

Structure

Physicochemical Descriptors

Cross References