EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	F05RR5M463
EPA CompTox	DTXSID80868640

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

F05RR5M463

EPA CompTox

DTXSID80868640


InChI Key	XTJMTDZHCLBKFU-UHFFFAOYSA-N
Smiles	[H+].[Cl-].CC(C)(C)NCC(O)c1ccccc1F
InChI	InChI=1S/C12H18FNO/c1-12(2,3)14-8-11(15)9-6-4-5-7-10(9)13/h4-7,11,14-15H,8H2,1-3H3

InChI Key

XTJMTDZHCLBKFU-UHFFFAOYSA-N

Smiles

[H+].[Cl-].CC(C)(C)NCC(O)c1ccccc1F

InChI

InChI=1S/C12H18FNO/c1-12(2,3)14-8-11(15)9-6-4-5-7-10(9)13/h4-7,11,14-15H,8H2,1-3H3

Property Name	Value
Molecular Formula	C12H18F1N1O1
Molecular Weight	211.14
AlogP	2.25
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	32.26
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H18F1N1O1

Molecular Weight

211.14

AlogP

2.25

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

32.26

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	82101-10-8
NORMAN SUSDAT
FDA SRS	F05RR5M463

Resources

Reference

CAS NUMBER

82101-10-8

NORMAN SUSDAT

FDA SRS

F05RR5M463

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

FLEROBUTEROL

Structure

Physicochemical Descriptors

Cross References