EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	FCC8KA23AK

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

FCC8KA23AK


InChI Key	ZIOBPMQEBOCFLH-UHFFFAOYSA-N
Smiles	COc1cc(cc(OC)c1OC)C2(C)OCC(CN3CCOCC3)O2
InChI	InChI=1S/C18H27NO6/c1-18(13-9-15(20-2)17(22-4)16(10-13)21-3)24-12-14(25-18)11-19-5-7-23-8-6-19/h9-10,14H,5-8,11-12H2,1-4H3

InChI Key

ZIOBPMQEBOCFLH-UHFFFAOYSA-N

Smiles

COc1cc(cc(OC)c1OC)C2(C)OCC(CN3CCOCC3)O2

InChI

InChI=1S/C18H27NO6/c1-18(13-9-15(20-2)17(22-4)16(10-13)21-3)24-12-14(25-18)11-19-5-7-23-8-6-19/h9-10,14H,5-8,11-12H2,1-4H3

Property Name	Value
Molecular Formula	C18H27N1O6
Molecular Weight	353.18
AlogP	1.63
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	6.0
Polar Surface Area	58.62
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C18H27N1O6

Molecular Weight

353.18

AlogP

1.63

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

6.0

Polar Surface Area

58.62

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	47420-28-0
NORMAN SUSDAT
FDA SRS	FCC8KA23AK

Resources

Reference

CAS NUMBER

47420-28-0

NORMAN SUSDAT

FDA SRS

FCC8KA23AK

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

TRIXOLANE

Structure

Physicochemical Descriptors

Cross References