EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	17B9PXO2SW

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

17B9PXO2SW


InChI Key	GYJSIOWQEUTITA-UHFFFAOYSA-N
Smiles	Cc1ccc(cc1)C(=O)Oc2cc(OC(=O)c3ccc(C)cc3)cc(c2)C(O)CNC(C)(C)C
InChI	InChI=1S/C28H31NO5/c1-18-6-10-20(11-7-18)26(31)33-23-14-22(25(30)17-29-28(3,4)5)15-24(16-23)34-27(32)21-12-8-19(2)9-13-21/h6-16,25,29-30H,17H2,1-5H3

InChI Key

GYJSIOWQEUTITA-UHFFFAOYSA-N

Smiles

Cc1ccc(cc1)C(=O)Oc2cc(OC(=O)c3ccc(C)cc3)cc(c2)C(O)CNC(C)(C)C

InChI

InChI=1S/C28H31NO5/c1-18-6-10-20(11-7-18)26(31)33-23-14-22(25(30)17-29-28(3,4)5)15-24(16-23)34-27(32)21-12-8-19(2)9-13-21/h6-16,25,29-30H,17H2,1-5H3

Property Name	Value
Molecular Formula	C28H31N1O5
Molecular Weight	461.22
AlogP	5.16
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	84.86
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C28H31N1O5

Molecular Weight

461.22

AlogP

5.16

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

84.86

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	75626-99-2
NORMAN SUSDAT
FDA SRS	17B9PXO2SW

Resources

Reference

CAS NUMBER

75626-99-2

NORMAN SUSDAT

FDA SRS

17B9PXO2SW

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

TOBUTEROL

Structure

Physicochemical Descriptors

Cross References