EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40984335

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40984335


InChI Key	FJHUFSIAXILXDF-UHFFFAOYSA-N
Smiles	O=C(NCCOC)COC1=CCC(O)(C(=O)NCCCCOC2=CC=C(C=C2C(C)(C)CC)C(C)(C)CC)C=3C=CC=CC13
InChI	InChI=1/C36H52N2O6/c1-8-34(3,4)26-16-17-31(29(24-26)35(5,6)9-2)43-22-13-12-20-38-33(40)36(41)19-18-30(27-14-10-11-15-28(27)36)44-25-32(39)37-21-23-42-7/h10-11,14-18,24,41H,8-9,12-13,19-23,25H2,1-7H3,(H,37,39)(H,38,40)

InChI Key

FJHUFSIAXILXDF-UHFFFAOYSA-N

Smiles

O=C(NCCOC)COC1=CCC(O)(C(=O)NCCCCOC2=CC=C(C=C2C(C)(C)CC)C(C)(C)CC)C=3C=CC=CC13

InChI

InChI=1/C36H52N2O6/c1-8-34(3,4)26-16-17-31(29(24-26)35(5,6)9-2)43-22-13-12-20-38-33(40)36(41)19-18-30(27-14-10-11-15-28(27)36)44-25-32(39)37-21-23-42-7/h10-11,14-18,24,41H,8-9,12-13,19-23,25H2,1-7H3,(H,37,39)(H,38,40)

Property Name	Value
Molecular Formula	C36H52N2O6
Molecular Weight	608.38
AlogP	7.43
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	17.0
Polar Surface Area	113.1
Heavy Atoms	44.0

Property Name

Value

Molecular Formula

C36H52N2O6

Molecular Weight

608.38

AlogP

7.43

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

17.0

Polar Surface Area

113.1

Heavy Atoms

44.0

Resources	Reference
CAS NUMBER	65848-22-8
NORMAN SUSDAT
PubChem	20842004

Resources

Reference

CAS NUMBER

65848-22-8

NORMAN SUSDAT

PubChem

20842004

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

N-[4-[2,4-BIS(1,1-DIMETHYLPROPYL)PHENOXY]BUTYL]-1-HYDROXY-4-[2-[(2-METHOXYETHYL)AMINO]-2-OXOETHOXY]NAPHTHALENE-1-CARBOXAMIDE

Structure

Physicochemical Descriptors

Cross References