EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	P9J7O7YNSW
EPA CompTox	DTXSID70189078

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

P9J7O7YNSW

EPA CompTox

DTXSID70189078


InChI Key	WXNRAKRZUCLRBP-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)CCCN(CCO)CCO
InChI	InChI=1S/C43H90N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-44(38-35-39-45(40-42-46)41-43-47)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h46-47H,3-43H2,1-2H3

InChI Key

WXNRAKRZUCLRBP-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)CCCN(CCO)CCO

InChI

InChI=1S/C43H90N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-44(38-35-39-45(40-42-46)41-43-47)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h46-47H,3-43H2,1-2H3

Property Name	Value
Molecular Formula	C43H90N2O2
Molecular Weight	666.7
AlogP	12.49
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	42.0
Polar Surface Area	46.94
Heavy Atoms	47.0

Property Name

Value

Molecular Formula

C43H90N2O2

Molecular Weight

666.7

AlogP

12.49

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

42.0

Polar Surface Area

46.94

Heavy Atoms

47.0

Resources	Reference
CAS NUMBER	35607-20-6
NORMAN SUSDAT
FDA SRS	P9J7O7YNSW

Resources

Reference

CAS NUMBER

35607-20-6

NORMAN SUSDAT

FDA SRS

P9J7O7YNSW

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

AVRIDINE

Structure

Physicochemical Descriptors

Cross References