EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7U248Z56LA

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7U248Z56LA


InChI Key	LUOUCHOLMUUZBO-SVSXJNCISA-N
Smiles	CCOC(=O)Oc1ccc(/C=C/C=C/C(=O)NCCN2CCC(CC2)OC(c3ccccc3)c4ccccc4)cc1OC
InChI	InChI=1S/C35H40N2O6/c1-3-41-35(39)43-31-19-18-27(26-32(31)40-2)12-10-11-17-33(38)36-22-25-37-23-20-30(21-24-37)42-34(28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-19,26,30,34H,3,20-25H2,1-2H3,(H,36,38)/b12-10+,17-11+

InChI Key

LUOUCHOLMUUZBO-SVSXJNCISA-N

Smiles

CCOC(=O)Oc1ccc(/C=C/C=C/C(=O)NCCN2CCC(CC2)OC(c3ccccc3)c4ccccc4)cc1OC

InChI

InChI=1S/C35H40N2O6/c1-3-41-35(39)43-31-19-18-27(26-32(31)40-2)12-10-11-17-33(38)36-22-25-37-23-20-30(21-24-37)42-34(28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-19,26,30,34H,3,20-25H2,1-2H3,(H,36,38)/b12-10+,17-11+

Property Name	Value
Molecular Formula	C35H40N2O6
Molecular Weight	584.29
AlogP	7.03
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	13.0
Polar Surface Area	89.82
Heavy Atoms	43.0

Property Name

Value

Molecular Formula

C35H40N2O6

Molecular Weight

584.29

AlogP

7.03

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

13.0

Polar Surface Area

89.82

Heavy Atoms

43.0

Resources	Reference
CAS NUMBER	159776-68-8
NORMAN SUSDAT
FDA SRS	7U248Z56LA

Resources

Reference

CAS NUMBER

159776-68-8

NORMAN SUSDAT

FDA SRS

7U248Z56LA

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

LINETASTINE

Structure

Physicochemical Descriptors

Cross References