EcoDrugPlus


Synonyms	Corwin ICI 118,587 Ici-118,587 hemifumarate Ici-118587 hemifumarate Xamoterol fumarate Xamoterol hemifumarate
Status
Molecule Category	Mixture
UNII	N87007N668
EPA CompTox	DTXSID501349036

Synonyms

Corwin

ICI 118,587

Ici-118,587 hemifumarate

Ici-118587 hemifumarate

Xamoterol fumarate

Xamoterol hemifumarate

Status

Molecule Category

Mixture

UNII

N87007N668

EPA CompTox

DTXSID501349036


InChI Key	QEDVGROSOZBGOZ-WXXKFALUSA-N
Smiles	O=C(NCCNCC(O)COc1ccc(O)cc1)N1CCOCC1.O=C(NCCNCC(O)COc1ccc(O)cc1)N1CCOCC1.O=C(O)/C=C/C(=O)O
InChI	InChI=1S/2C16H25N3O5.C4H4O4/c220-13-1-3-15(4-2-13)24-12-14(21)11-17-5-6-18-16(22)19-7-9-23-10-8-19;5-3(6)1-2-4(7)8/h21-4,14,17,20-21H,5-12H2,(H,18,22);1-2H,(H,5,6)(H,7,8)/b;;2-1+

InChI Key

QEDVGROSOZBGOZ-WXXKFALUSA-N

Smiles

O=C(NCCNCC(O)COc1ccc(O)cc1)N1CCOCC1.O=C(NCCNCC(O)COc1ccc(O)cc1)N1CCOCC1.O=C(O)/C=C/C(=O)O

InChI

InChI=1S/2C16H25N3O5.C4H4O4/c2*20-13-1-3-15(4-2-13)24-12-14(21)11-17-5-6-18-16(22)19-7-9-23-10-8-19;5-3(6)1-2-4(7)8/h2*1-4,14,17,20-21H,5-12H2,(H,18,22);1-2H,(H,5,6)(H,7,8)/b;;2-1+

Property Name	Value
Molecular Formula	C36H54N6O14
Molecular Weight	794.86
AlogP	-0.24
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	8.0
Polar Surface Area	103.29
Molecular species	BASE
Aromatic Rings	1.0
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C36H54N6O14

Molecular Weight

794.86

AlogP

-0.24

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

8.0

Polar Surface Area

103.29

Molecular species

BASE

Aromatic Rings

1.0

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	73210-73-8
ChEMBL	CHEMBL1329567
FDA SRS	N87007N668
PubChem	6440459
SureChEMBL	SCHEMBL1651584

Resources

Reference

CAS NUMBER

ChEMBL

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, 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, 23^rd March 2026

XAMOTEROL FUMARATE

Structure

Physicochemical Descriptors

Cross References