EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	R4K19W6S7Q
EPA CompTox	DTXSID3048283

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

R4K19W6S7Q

EPA CompTox

DTXSID3048283


InChI Key	JSJCTEKTBOKRST-UHFFFAOYSA-N
Smiles	CC(C)(C)NCC(c1cc(c(c(c1)Cl)N)C(F)(F)F)O
InChI	InChI=1S/C13H18ClF3N2O/c1-12(2,3)19-6-10(20)7-4-8(13(15,16)17)11(18)9(14)5-7/h4-5,10,19-20H,6,18H2,1-3H3

InChI Key

JSJCTEKTBOKRST-UHFFFAOYSA-N

Smiles

CC(C)(C)NCC(c1cc(c(c(c1)Cl)N)C(F)(F)F)O

InChI

InChI=1S/C13H18ClF3N2O/c1-12(2,3)19-6-10(20)7-4-8(13(15,16)17)11(18)9(14)5-7/h4-5,10,19-20H,6,18H2,1-3H3

Property Name	Value
Molecular Formula	C13H18Cl1F3N2O1
Molecular Weight	310.11
AlogP	3.36
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	58.28
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C13H18Cl1F3N2O1

Molecular Weight

310.11

AlogP

3.36

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

58.28

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	56341-08-3
NORMAN SUSDAT
FDA SRS	R4K19W6S7Q
PubChem	3995
ChemSpider	3857.0

Resources

Reference

CAS NUMBER

56341-08-3

NORMAN SUSDAT

FDA SRS

R4K19W6S7Q

PubChem

3995

ChemSpider

3857.0

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

MABUTEROL

Structure

Physicochemical Descriptors

Cross References