EcoDrugPlus


Synonyms	Arbutamine
Status
Molecule Category	Free-form
ATC	C01CA22
UNII	B07L15YAEV
EPA CompTox	DTXSID00155908


InChI Key	IIRWWTKISYTTBL-SFHVURJKSA-N
Smiles	Oc1ccc(CCCCNC[C@H](O)c2ccc(O)c(O)c2)cc1
InChI	InChI=1S/C18H23NO4/c20-15-7-4-13(5-8-15)3-1-2-10-19-12-18(23)14-6-9-16(21)17(22)11-14/h4-9,11,18-23H,1-3,10,12H2/t18-/m0/s1

Property Name	Value
Molecular Formula	C18H23NO4
Molecular Weight	317.39
AlogP	2.45
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	8.0
Polar Surface Area	92.95
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	23.0

Resources	Reference
ChEBI	50580
ChEMBL	CHEMBL1201251
DrugBank	DB01102
DrugCentral	237
FDA SRS	B07L15YAEV
Human Metabolome Database	HMDB0015234
PharmGKB	PA164747979
PubChem	60789
SureChEMBL	SCHEMBL521645

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

ARBUTAMINE

Structure

Physicochemical Descriptors

Related Entries

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